GENERAL INFO

Title: 000216482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O2S
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: -1171.82058863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8553 4.0180 1.4140 4.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5753 -113.4304 -106.1257 6.3914 -6.9704 -2.0751

JOB |

Energies

Energy Value Units
SCF Done: -1171.82063325 Eh
Zero-point correction 0.224589 Eh
Thermal correction to Energy 0.241856 Eh
Thermal correction to Enthalpy 0.242800 Eh
Thermal correction to Gibbs Free Energy 0.178014 Eh
Sum of electronic and zero-point Energies -1171.596045 Eh
Sum of electronic and thermal Energies -1171.578777 Eh
Sum of electronic and thermal Enthalpies -1171.577833 Eh
Sum of electronic and thermal Free Energies -1171.642620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0903 -3.4758 2.2656 4.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1126 -113.4147 -108.8373 6.9727 0.5058 2.2047

Report data Creative Commons License
This HTML file Creative Commons License