GENERAL INFO

Title: 000051911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 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: -1120.19567933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6295 -2.1764 -2.1877 7.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3679 -98.9881 -113.6331 6.5595 -17.9271 0.7006

JOB |

Energies

Energy Value Units
SCF Done: -1120.19566228 Eh
Zero-point correction 0.192184 Eh
Thermal correction to Energy 0.210078 Eh
Thermal correction to Enthalpy 0.211022 Eh
Thermal correction to Gibbs Free Energy 0.139679 Eh
Sum of electronic and zero-point Energies -1120.003478 Eh
Sum of electronic and thermal Energies -1119.985585 Eh
Sum of electronic and thermal Enthalpies -1119.984641 Eh
Sum of electronic and thermal Free Energies -1120.055983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5933 -1.6709 -2.6842 7.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6624 -99.9137 -113.6583 10.3276 -15.9423 3.6285

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