GENERAL INFO

Title: 000065744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 O 3 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: -1007.39123395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7375 3.3873 0.0000 6.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3098 -74.8991 -97.1093 -6.9919 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1007.39123412 Eh
Zero-point correction 0.133644 Eh
Thermal correction to Energy 0.144859 Eh
Thermal correction to Enthalpy 0.145804 Eh
Thermal correction to Gibbs Free Energy 0.096426 Eh
Sum of electronic and zero-point Energies -1007.257590 Eh
Sum of electronic and thermal Energies -1007.246375 Eh
Sum of electronic and thermal Enthalpies -1007.245431 Eh
Sum of electronic and thermal Free Energies -1007.294808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9122 3.0722 0.0000 6.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5174 -73.9381 -97.1094 4.8557 -0.0001 0.0000

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