GENERAL INFO

Title: 000074713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -780.191745091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7481 -2.1184 0.0012 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8862 -61.4707 -61.6543 6.0446 0.0067 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -780.191760284 Eh
Zero-point correction 0.106234 Eh
Thermal correction to Energy 0.115182 Eh
Thermal correction to Enthalpy 0.116126 Eh
Thermal correction to Gibbs Free Energy 0.071641 Eh
Sum of electronic and zero-point Energies -780.085526 Eh
Sum of electronic and thermal Energies -780.076578 Eh
Sum of electronic and thermal Enthalpies -780.075634 Eh
Sum of electronic and thermal Free Energies -780.120119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6027 2.2950 0.0008 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4757 -61.5003 -61.6543 4.7764 0.0002 0.0003

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