GENERAL INFO

Title: 000175648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 2 S 1
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: -1063.73171526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2143 0.5764 -1.7907 5.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3643 -102.3479 -97.4550 -10.0443 -5.2013 4.3647

JOB |

Energies

Energy Value Units
SCF Done: -1063.73166312 Eh
Zero-point correction 0.237471 Eh
Thermal correction to Energy 0.254852 Eh
Thermal correction to Enthalpy 0.255797 Eh
Thermal correction to Gibbs Free Energy 0.190139 Eh
Sum of electronic and zero-point Energies -1063.494193 Eh
Sum of electronic and thermal Energies -1063.476811 Eh
Sum of electronic and thermal Enthalpies -1063.475867 Eh
Sum of electronic and thermal Free Energies -1063.541524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2885 -0.8684 1.4150 5.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0454 -103.3586 -97.0244 8.2371 5.3364 2.7402

Report data Creative Commons License
This HTML file Creative Commons License