GENERAL INFO

Title: 000078150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 1 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: -820.405962907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4849 -2.5139 -1.4319 3.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1504 -73.4040 -73.7957 -1.1085 -3.3949 1.8230

JOB |

Energies

Energy Value Units
SCF Done: -820.405964475 Eh
Zero-point correction 0.144233 Eh
Thermal correction to Energy 0.153340 Eh
Thermal correction to Enthalpy 0.154284 Eh
Thermal correction to Gibbs Free Energy 0.109243 Eh
Sum of electronic and zero-point Energies -820.261731 Eh
Sum of electronic and thermal Energies -820.252624 Eh
Sum of electronic and thermal Enthalpies -820.251680 Eh
Sum of electronic and thermal Free Energies -820.296721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0412 -2.8772 1.4486 3.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0296 -74.2719 -73.3489 -1.0375 -3.4032 -1.1234

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