GENERAL INFO

Title: 000283444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3OS
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: -947.004699533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5366 -7.6012 -0.5447 8.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1443 -87.3320 -85.9707 -3.3952 -1.7449 -1.2556

JOB |

Energies

Energy Value Units
SCF Done: -947.004723415 Eh
Zero-point correction 0.163414 Eh
Thermal correction to Energy 0.176129 Eh
Thermal correction to Enthalpy 0.177073 Eh
Thermal correction to Gibbs Free Energy 0.123474 Eh
Sum of electronic and zero-point Energies -946.841309 Eh
Sum of electronic and thermal Energies -946.828594 Eh
Sum of electronic and thermal Enthalpies -946.827650 Eh
Sum of electronic and thermal Free Energies -946.881250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9097 -7.8812 0.0209 8.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8982 -90.8583 -86.0369 -6.7942 -0.0411 -0.0149

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