GENERAL INFO

Title: 000276775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N6O2S
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: -1227.10749310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2117 2.3626 1.6125 6.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3365 -94.3441 -112.6776 7.1697 16.5241 -14.1649

JOB |

Energies

Energy Value Units
SCF Done: -1227.10746694 Eh
Zero-point correction 0.240847 Eh
Thermal correction to Energy 0.259753 Eh
Thermal correction to Enthalpy 0.260698 Eh
Thermal correction to Gibbs Free Energy 0.192764 Eh
Sum of electronic and zero-point Energies -1226.866620 Eh
Sum of electronic and thermal Energies -1226.847713 Eh
Sum of electronic and thermal Enthalpies -1226.846769 Eh
Sum of electronic and thermal Free Energies -1226.914703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0557 -1.2053 2.9405 6.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5702 -87.4587 -120.5232 -2.3698 -17.1660 -4.6545

Report data Creative Commons License
This HTML file Creative Commons License