GENERAL INFO

Title: Famphur_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388440
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H16NO5PS2
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: -1959.64162275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7587 -2.1793 -5.0982 6.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0889 -123.7089 -142.8917 -12.2414 -12.2303 -1.3084

JOB |

Energies

Energy Value Units
SCF Done: -1959.64162275 Eh
Zero-point correction 0.266619 Eh
Thermal correction to Energy 0.288250 Eh
Thermal correction to Enthalpy 0.289194 Eh
Thermal correction to Gibbs Free Energy 0.212761 Eh
Sum of electronic and zero-point Energies -1959.375004 Eh
Sum of electronic and thermal Energies -1959.353373 Eh
Sum of electronic and thermal Enthalpies -1959.352428 Eh
Sum of electronic and thermal Free Energies -1959.428862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7587 -2.1793 -5.0982 6.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0889 -123.7089 -142.8917 -12.2414 -12.2303 -1.3084

JOB |

Energies

Energy Value Units
SCF Done: -1959.64162275 Eh

Energy Value Units
HF -1959.6416228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7587 -2.1793 -5.0982 6.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0889 -123.7089 -142.8917 -12.2414 -12.2303 -1.3084

JOB |

Energies

Energy Value Units
SCF Done: -1959.64162275 Eh

Energy Value Units
HF -1959.6416228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7587 -2.1793 -5.0982 6.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0889 -123.7089 -142.8917 -12.2414 -12.2303 -1.3084

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1959.79324541 Eh

Energy Value Units
HF -1959.7932454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5954 -2.0525 -5.1030 6.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7777 -123.2505 -141.4231 -11.9203 -10.9476 -1.2861

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