GENERAL INFO

Title: 000237919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3S
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: -1195.44310743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0300 -5.5609 -3.3677 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4405 -115.5215 -109.4780 -16.0699 -10.1649 -6.8830

JOB |

Energies

Energy Value Units
SCF Done: -1195.44309503 Eh
Zero-point correction 0.200487 Eh
Thermal correction to Energy 0.215941 Eh
Thermal correction to Enthalpy 0.216885 Eh
Thermal correction to Gibbs Free Energy 0.155413 Eh
Sum of electronic and zero-point Energies -1195.242608 Eh
Sum of electronic and thermal Energies -1195.227154 Eh
Sum of electronic and thermal Enthalpies -1195.226210 Eh
Sum of electronic and thermal Free Energies -1195.287682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8218 -6.5625 0.0110 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0900 -122.3964 -105.0010 -18.2958 -0.0641 0.3875

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