GENERAL INFO

Title: 000112714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 1 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: -991.026754989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3660 3.9711 -1.6078 5.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3931 -94.7427 -92.8079 9.1105 -8.9704 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -991.026754709 Eh
Zero-point correction 0.278144 Eh
Thermal correction to Energy 0.295634 Eh
Thermal correction to Enthalpy 0.296579 Eh
Thermal correction to Gibbs Free Energy 0.230634 Eh
Sum of electronic and zero-point Energies -990.748610 Eh
Sum of electronic and thermal Energies -990.731120 Eh
Sum of electronic and thermal Enthalpies -990.730176 Eh
Sum of electronic and thermal Free Energies -990.796121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6771 3.9622 0.6813 5.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6758 -91.9235 -93.5286 13.0053 -2.5152 1.0961

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