GENERAL INFO

Title: 000242869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O3S
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: -1075.10396801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7945 0.2953 0.0037 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6162 -100.4441 -96.1661 0.2341 -0.0175 0.0287

JOB |

Energies

Energy Value Units
SCF Done: -1075.10396691 Eh
Zero-point correction 0.152659 Eh
Thermal correction to Energy 0.166106 Eh
Thermal correction to Enthalpy 0.167051 Eh
Thermal correction to Gibbs Free Energy 0.112185 Eh
Sum of electronic and zero-point Energies -1074.951307 Eh
Sum of electronic and thermal Energies -1074.937861 Eh
Sum of electronic and thermal Enthalpies -1074.936916 Eh
Sum of electronic and thermal Free Energies -1074.991782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7743 0.5288 0.0038 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2023 -100.1269 -96.1658 2.5722 -0.0178 0.0276

Report data Creative Commons License
This HTML file Creative Commons License