GENERAL INFO

Title: 000097893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 1 S 2
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: -1294.45089562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3443 4.9542 -0.0124 5.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7567 -95.1920 -102.0759 -4.7076 -0.0145 -0.0350

JOB |

Energies

Energy Value Units
SCF Done: -1294.45089259 Eh
Zero-point correction 0.153870 Eh
Thermal correction to Energy 0.166622 Eh
Thermal correction to Enthalpy 0.167566 Eh
Thermal correction to Gibbs Free Energy 0.112116 Eh
Sum of electronic and zero-point Energies -1294.297022 Eh
Sum of electronic and thermal Energies -1294.284270 Eh
Sum of electronic and thermal Enthalpies -1294.283326 Eh
Sum of electronic and thermal Free Energies -1294.338777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3007 4.9658 -0.0043 5.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7057 -93.6694 -102.0761 4.3294 -0.0165 0.0193

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