GENERAL INFO

Title: Mecarbam_CONF380_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388263
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: -1962.17731812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0086 -0.5576 -0.0056 4.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2266 -128.6461 -142.2532 -3.5086 3.8187 -2.1703

JOB |

Energies

Energy Value Units
SCF Done: -1962.17731812 Eh
Zero-point correction 0.311489 Eh
Thermal correction to Energy 0.335558 Eh
Thermal correction to Enthalpy 0.336502 Eh
Thermal correction to Gibbs Free Energy 0.254278 Eh
Sum of electronic and zero-point Energies -1961.865829 Eh
Sum of electronic and thermal Energies -1961.841760 Eh
Sum of electronic and thermal Enthalpies -1961.840816 Eh
Sum of electronic and thermal Free Energies -1961.923040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0086 -0.5576 -0.0056 4.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2266 -128.6461 -142.2532 -3.5086 3.8187 -2.1703

JOB |

Energies

Energy Value Units
SCF Done: -1962.17731812 Eh

Energy Value Units
HF -1962.1773181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0086 -0.5576 -0.0055 4.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2266 -128.6461 -142.2532 -3.5086 3.8187 -2.1703

JOB |

Energies

Energy Value Units
SCF Done: -1962.17731812 Eh

Energy Value Units
HF -1962.1773181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0086 -0.5576 -0.0055 4.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2266 -128.6461 -142.2532 -3.5086 3.8187 -2.1703

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1962.27547622 Eh

Energy Value Units
HF -1962.2754762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7472 -0.4590 -0.0029 3.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7217 -128.5826 -141.3177 -3.3264 3.9681 -2.0263

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