GENERAL INFO

Title: 000199103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1003.63621221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5620 1.2670 0.0117 6.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9081 -80.6868 -89.8292 0.6534 0.0872 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1003.63621381 Eh
Zero-point correction 0.134564 Eh
Thermal correction to Energy 0.145910 Eh
Thermal correction to Enthalpy 0.146854 Eh
Thermal correction to Gibbs Free Energy 0.095355 Eh
Sum of electronic and zero-point Energies -1003.501650 Eh
Sum of electronic and thermal Energies -1003.490304 Eh
Sum of electronic and thermal Enthalpies -1003.489360 Eh
Sum of electronic and thermal Free Energies -1003.540859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6003 -1.0492 -0.0025 6.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1144 -80.7708 -89.8292 0.6104 0.0030 -0.0023

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