GENERAL INFO

Title: 000236837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5OS
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: -1056.31214698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1618 -0.7975 0.7957 4.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3599 -89.0521 -92.2545 6.1544 -2.1539 -1.2503

JOB |

Energies

Energy Value Units
SCF Done: -1056.31220298 Eh
Zero-point correction 0.175951 Eh
Thermal correction to Energy 0.187984 Eh
Thermal correction to Enthalpy 0.188928 Eh
Thermal correction to Gibbs Free Energy 0.136852 Eh
Sum of electronic and zero-point Energies -1056.136252 Eh
Sum of electronic and thermal Energies -1056.124219 Eh
Sum of electronic and thermal Enthalpies -1056.123275 Eh
Sum of electronic and thermal Free Energies -1056.175351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9400 -1.6487 0.5887 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9821 -92.0798 -92.7426 11.2594 -0.7165 0.2713

Report data Creative Commons License
This HTML file Creative Commons License