GENERAL INFO

Title: 000267912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2S
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: -1062.61635105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6165 2.5024 0.5389 4.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0950 -104.6631 -95.7730 -3.3286 -1.0026 -2.2356

JOB |

Energies

Energy Value Units
SCF Done: -1062.61625586 Eh
Zero-point correction 0.221271 Eh
Thermal correction to Energy 0.235317 Eh
Thermal correction to Enthalpy 0.236261 Eh
Thermal correction to Gibbs Free Energy 0.179222 Eh
Sum of electronic and zero-point Energies -1062.394984 Eh
Sum of electronic and thermal Energies -1062.380939 Eh
Sum of electronic and thermal Enthalpies -1062.379995 Eh
Sum of electronic and thermal Free Energies -1062.437034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7686 -2.2688 -0.5319 4.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9488 -104.7944 -95.4122 3.4789 0.6903 -1.3682

Report data Creative Commons License
This HTML file Creative Commons License