GENERAL INFO

Title: 000238737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S
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: -795.758571694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8688 1.9388 -0.0026 2.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7111 -55.2740 -69.9652 1.1134 0.0062 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -795.758542592 Eh
Zero-point correction 0.148173 Eh
Thermal correction to Energy 0.158526 Eh
Thermal correction to Enthalpy 0.159470 Eh
Thermal correction to Gibbs Free Energy 0.111444 Eh
Sum of electronic and zero-point Energies -795.610369 Eh
Sum of electronic and thermal Energies -795.600017 Eh
Sum of electronic and thermal Enthalpies -795.599073 Eh
Sum of electronic and thermal Free Energies -795.647098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7654 1.9819 0.0026 2.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2719 -55.0835 -69.9648 -0.0781 0.0073 0.0088

Report data Creative Commons License
This HTML file Creative Commons License