GENERAL INFO

Title: 000289127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6N2O2S
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: -1079.74324239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2911 0.5961 -0.0006 7.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4585 -97.0514 -100.7888 12.7726 -0.0006 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1079.74325798 Eh
Zero-point correction 0.146869 Eh
Thermal correction to Energy 0.158862 Eh
Thermal correction to Enthalpy 0.159807 Eh
Thermal correction to Gibbs Free Energy 0.107823 Eh
Sum of electronic and zero-point Energies -1079.596389 Eh
Sum of electronic and thermal Energies -1079.584396 Eh
Sum of electronic and thermal Enthalpies -1079.583451 Eh
Sum of electronic and thermal Free Energies -1079.635435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3152 -0.0380 -0.0006 7.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7034 -99.0436 -100.7884 11.9460 0.0003 0.0007

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