GENERAL INFO

Title: 000298357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187559
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: -946.893037536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4809 2.0294 -1.5408 2.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9441 -86.4716 -86.6957 0.5460 5.8530 0.5849

JOB |

Energies

Energy Value Units
SCF Done: -946.892974438 Eh
Zero-point correction 0.161772 Eh
Thermal correction to Energy 0.174024 Eh
Thermal correction to Enthalpy 0.174968 Eh
Thermal correction to Gibbs Free Energy 0.121824 Eh
Sum of electronic and zero-point Energies -946.731202 Eh
Sum of electronic and thermal Energies -946.718950 Eh
Sum of electronic and thermal Enthalpies -946.718006 Eh
Sum of electronic and thermal Free Energies -946.771150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2346 1.9508 1.8315 2.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8228 -86.7327 -85.1634 -1.5423 5.8296 -0.1584

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