GENERAL INFO

Title: 000264728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4OS
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: -963.022472490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3483 3.2775 0.8552 3.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1751 -80.6372 -84.7648 0.8613 -6.3666 -1.8641

JOB |

Energies

Energy Value Units
SCF Done: -963.022483721 Eh
Zero-point correction 0.152532 Eh
Thermal correction to Energy 0.164334 Eh
Thermal correction to Enthalpy 0.165278 Eh
Thermal correction to Gibbs Free Energy 0.113624 Eh
Sum of electronic and zero-point Energies -962.869952 Eh
Sum of electronic and thermal Energies -962.858150 Eh
Sum of electronic and thermal Enthalpies -962.857205 Eh
Sum of electronic and thermal Free Energies -962.908859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2538 -3.0827 -1.4884 3.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6263 -78.8273 -85.2808 -1.4580 6.7454 0.7361

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