GENERAL INFO

Title: 000276408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O2S
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: -965.600403707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4224 -2.7110 0.0002 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5121 -79.2174 -82.5163 -15.4344 0.0011 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -965.600371976 Eh
Zero-point correction 0.128418 Eh
Thermal correction to Energy 0.139448 Eh
Thermal correction to Enthalpy 0.140392 Eh
Thermal correction to Gibbs Free Energy 0.090965 Eh
Sum of electronic and zero-point Energies -965.471954 Eh
Sum of electronic and thermal Energies -965.460924 Eh
Sum of electronic and thermal Enthalpies -965.459980 Eh
Sum of electronic and thermal Free Energies -965.509407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1584 3.0147 0.0009 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2686 -80.9039 -82.5159 -15.1543 -0.0014 -0.0007

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