GENERAL INFO

Title: 000248815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4S
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: -849.798861675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7966 2.5561 -0.0276 4.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5180 -64.0918 -78.3148 -3.6422 0.6915 0.6336

JOB |

Energies

Energy Value Units
SCF Done: -849.798864037 Eh
Zero-point correction 0.140792 Eh
Thermal correction to Energy 0.152011 Eh
Thermal correction to Enthalpy 0.152956 Eh
Thermal correction to Gibbs Free Energy 0.102866 Eh
Sum of electronic and zero-point Energies -849.658072 Eh
Sum of electronic and thermal Energies -849.646853 Eh
Sum of electronic and thermal Enthalpies -849.645908 Eh
Sum of electronic and thermal Free Energies -849.695998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9564 2.3008 0.0484 4.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0813 -63.9991 -78.3131 2.6387 0.7941 -0.6389

Report data Creative Commons License
This HTML file Creative Commons License