GENERAL INFO

Title: 000080107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 1 O 1 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: -757.879593896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5188 1.7714 0.0006 5.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5405 -61.6232 -59.6571 2.3029 -0.0020 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -757.879569393 Eh
Zero-point correction 0.072706 Eh
Thermal correction to Energy 0.080617 Eh
Thermal correction to Enthalpy 0.081561 Eh
Thermal correction to Gibbs Free Energy 0.039235 Eh
Sum of electronic and zero-point Energies -757.806864 Eh
Sum of electronic and thermal Energies -757.798952 Eh
Sum of electronic and thermal Enthalpies -757.798008 Eh
Sum of electronic and thermal Free Energies -757.840335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3318 2.2727 0.0006 5.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8037 -60.4420 -59.6569 2.8066 -0.0021 0.0016

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