GENERAL INFO

Title: 000023404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62866
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: -780.180630658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6619 1.0457 -0.0907 1.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4324 -59.2144 -59.6020 4.0860 1.8645 -1.2240

JOB |

Energies

Energy Value Units
SCF Done: -780.180653579 Eh
Zero-point correction 0.106974 Eh
Thermal correction to Energy 0.115483 Eh
Thermal correction to Enthalpy 0.116427 Eh
Thermal correction to Gibbs Free Energy 0.071477 Eh
Sum of electronic and zero-point Energies -780.073680 Eh
Sum of electronic and thermal Energies -780.065171 Eh
Sum of electronic and thermal Enthalpies -780.064227 Eh
Sum of electronic and thermal Free Energies -780.109176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5970 -1.0514 0.2789 1.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0786 -59.0374 -58.9196 -4.9659 -1.1459 -0.7798

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