GENERAL INFO

Title: 000143918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1139.89336878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5857 -0.0002 0.0002 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0626 -65.8720 -75.3831 -0.0006 -0.0012 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1139.89336879 Eh
Zero-point correction 0.089009 Eh
Thermal correction to Energy 0.097245 Eh
Thermal correction to Enthalpy 0.098189 Eh
Thermal correction to Gibbs Free Energy 0.055289 Eh
Sum of electronic and zero-point Energies -1139.804360 Eh
Sum of electronic and thermal Energies -1139.796124 Eh
Sum of electronic and thermal Enthalpies -1139.795180 Eh
Sum of electronic and thermal Free Energies -1139.838080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5857 0.0000 0.0002 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3732 -65.8720 -75.3831 0.0000 -0.0015 -0.0003

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