GENERAL INFO

Title: Mecarbam_CONF1031_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388266
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H20NO5PS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1962.18000753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2401 1.2509 -0.3403 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6964 -136.9903 -142.3501 2.5474 -12.4327 8.4811

JOB |

Energies

Energy Value Units
SCF Done: -1962.18000753 Eh
Zero-point correction 0.311933 Eh
Thermal correction to Energy 0.335751 Eh
Thermal correction to Enthalpy 0.336695 Eh
Thermal correction to Gibbs Free Energy 0.255575 Eh
Sum of electronic and zero-point Energies -1961.868075 Eh
Sum of electronic and thermal Energies -1961.844257 Eh
Sum of electronic and thermal Enthalpies -1961.843312 Eh
Sum of electronic and thermal Free Energies -1961.924432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2401 1.2509 -0.3403 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6964 -136.9903 -142.3501 2.5474 -12.4327 8.4811

JOB |

Energies

Energy Value Units
SCF Done: -1962.18000753 Eh

Energy Value Units
HF -1962.1800075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2401 1.2509 -0.3403 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6963 -136.9903 -142.3501 2.5474 -12.4327 8.4811

JOB |

Energies

Energy Value Units
SCF Done: -1962.18000753 Eh

Energy Value Units
HF -1962.1800075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2401 1.2509 -0.3403 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6963 -136.9903 -142.3501 2.5474 -12.4327 8.4811

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1962.27646625 Eh

Energy Value Units
HF -1962.2764662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3549 1.3036 -0.3525 1.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7259 -136.3983 -141.5937 2.5824 -12.3921 8.2408

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