GENERAL INFO

Title: 000012057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6695
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: -780.093295637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1702 -2.1553 -1.1934 3.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7378 -56.9183 -63.5267 -8.9746 -1.4559 2.1019

JOB |

Energies

Energy Value Units
SCF Done: -780.093278946 Eh
Zero-point correction 0.104987 Eh
Thermal correction to Energy 0.113832 Eh
Thermal correction to Enthalpy 0.114776 Eh
Thermal correction to Gibbs Free Energy 0.070503 Eh
Sum of electronic and zero-point Energies -779.988292 Eh
Sum of electronic and thermal Energies -779.979447 Eh
Sum of electronic and thermal Enthalpies -779.978503 Eh
Sum of electronic and thermal Free Energies -780.022776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1535 -2.0862 -1.3372 3.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1293 -57.3074 -63.1713 -8.0070 -1.7281 2.6139

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