GENERAL INFO

Title: 000138693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -895.369097599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4941 -5.3701 -0.0001 6.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0058 -74.6036 -88.7697 -13.1003 -0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -895.369084813 Eh
Zero-point correction 0.144312 Eh
Thermal correction to Energy 0.155534 Eh
Thermal correction to Enthalpy 0.156478 Eh
Thermal correction to Gibbs Free Energy 0.107320 Eh
Sum of electronic and zero-point Energies -895.224773 Eh
Sum of electronic and thermal Energies -895.213551 Eh
Sum of electronic and thermal Enthalpies -895.212607 Eh
Sum of electronic and thermal Free Energies -895.261765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7723 5.1785 -0.0001 6.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5949 -72.0582 -88.7697 -11.8189 0.0006 -0.0004

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