GENERAL INFO

Title: 000206686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4S
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: -887.844882195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2522 -2.8366 0.3206 3.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0072 -76.3743 -82.2070 -1.0759 1.2130 -0.6354

JOB |

Energies

Energy Value Units
SCF Done: -887.844879557 Eh
Zero-point correction 0.146251 Eh
Thermal correction to Energy 0.157884 Eh
Thermal correction to Enthalpy 0.158828 Eh
Thermal correction to Gibbs Free Energy 0.107663 Eh
Sum of electronic and zero-point Energies -887.698628 Eh
Sum of electronic and thermal Energies -887.686995 Eh
Sum of electronic and thermal Enthalpies -887.686051 Eh
Sum of electronic and thermal Free Energies -887.737216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1977 2.8496 0.5199 3.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5394 -77.4876 -82.0313 -1.6050 -0.9343 1.1821

Report data Creative Commons License
This HTML file Creative Commons License