GENERAL INFO

Title: 000029886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1047.81417667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6939 2.5176 -0.0772 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0412 -92.4507 -104.2395 -1.5129 -0.2274 -0.2590

JOB |

Energies

Energy Value Units
SCF Done: -1047.81418079 Eh
Zero-point correction 0.172080 Eh
Thermal correction to Energy 0.184355 Eh
Thermal correction to Enthalpy 0.185299 Eh
Thermal correction to Gibbs Free Energy 0.133308 Eh
Sum of electronic and zero-point Energies -1047.642101 Eh
Sum of electronic and thermal Energies -1047.629826 Eh
Sum of electronic and thermal Enthalpies -1047.628882 Eh
Sum of electronic and thermal Free Energies -1047.680873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7423 2.5050 0.0036 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9910 -91.5859 -104.2478 -1.4790 -0.0090 -0.0051

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