GENERAL INFO

Title: 000092336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 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: -1114.24961034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9432 0.4403 0.0002 1.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8154 -102.0725 -101.3755 10.4026 -0.0107 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1114.24962844 Eh
Zero-point correction 0.166433 Eh
Thermal correction to Energy 0.180806 Eh
Thermal correction to Enthalpy 0.181750 Eh
Thermal correction to Gibbs Free Energy 0.123007 Eh
Sum of electronic and zero-point Energies -1114.083196 Eh
Sum of electronic and thermal Energies -1114.068822 Eh
Sum of electronic and thermal Enthalpies -1114.067878 Eh
Sum of electronic and thermal Free Energies -1114.126621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9568 -0.4100 -0.0003 1.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0309 -102.8205 -101.3757 -9.6756 0.0084 0.0086

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