GENERAL INFO

Title: 000295712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186841
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: -963.017164545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0805 6.7926 -0.2687 6.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5653 -77.9157 -83.9865 -6.0592 0.3703 -0.4898

JOB |

Energies

Energy Value Units
SCF Done: -963.017157346 Eh
Zero-point correction 0.150663 Eh
Thermal correction to Energy 0.162626 Eh
Thermal correction to Enthalpy 0.163570 Eh
Thermal correction to Gibbs Free Energy 0.112200 Eh
Sum of electronic and zero-point Energies -962.866494 Eh
Sum of electronic and thermal Energies -962.854532 Eh
Sum of electronic and thermal Enthalpies -962.853587 Eh
Sum of electronic and thermal Free Energies -962.904958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0699 -6.7997 0.0046 6.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9663 -78.4400 -84.0120 -7.9894 0.0227 -0.0122

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