GENERAL INFO

Title: 000257200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2S
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: -944.871151039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8642 -2.4345 0.0148 6.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0416 -70.0383 -78.6051 -10.3540 0.0483 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -944.871151491 Eh
Zero-point correction 0.133197 Eh
Thermal correction to Energy 0.144542 Eh
Thermal correction to Enthalpy 0.145486 Eh
Thermal correction to Gibbs Free Energy 0.094259 Eh
Sum of electronic and zero-point Energies -944.737954 Eh
Sum of electronic and thermal Energies -944.726609 Eh
Sum of electronic and thermal Enthalpies -944.725665 Eh
Sum of electronic and thermal Free Energies -944.776893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8740 2.4108 0.0073 6.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2584 -71.0694 -78.6051 -9.1663 -0.0352 -0.0089

Report data Creative Commons License
This HTML file Creative Commons License