GENERAL INFO

Title: 000206030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3OS
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: -945.802742383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5714 4.7534 0.0655 8.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4687 -77.6843 -88.1963 -9.5419 19.0384 -5.9604

JOB |

Energies

Energy Value Units
SCF Done: -945.802726852 Eh
Zero-point correction 0.140523 Eh
Thermal correction to Energy 0.153198 Eh
Thermal correction to Enthalpy 0.154142 Eh
Thermal correction to Gibbs Free Energy 0.099089 Eh
Sum of electronic and zero-point Energies -945.662204 Eh
Sum of electronic and thermal Energies -945.649529 Eh
Sum of electronic and thermal Enthalpies -945.648585 Eh
Sum of electronic and thermal Free Energies -945.703638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5672 4.2902 -2.0612 8.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9438 -75.3927 -92.1440 16.8192 13.9630 0.2217

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