GENERAL INFO

Title: 000054162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 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: -1195.44854076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9014 1.2394 0.1276 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6761 -114.8172 -114.1084 -12.9784 -2.5179 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -1195.44851146 Eh
Zero-point correction 0.199897 Eh
Thermal correction to Energy 0.216387 Eh
Thermal correction to Enthalpy 0.217331 Eh
Thermal correction to Gibbs Free Energy 0.153913 Eh
Sum of electronic and zero-point Energies -1195.248614 Eh
Sum of electronic and thermal Energies -1195.232124 Eh
Sum of electronic and thermal Enthalpies -1195.231180 Eh
Sum of electronic and thermal Free Energies -1195.294598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8794 1.2793 0.0173 2.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3628 -115.0585 -114.1386 13.0872 -0.0071 -0.0556

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