GENERAL INFO

Title: 000277214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2S
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: -1125.04902630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1751 -0.0949 3.4007 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1332 -114.4373 -114.8896 1.6648 -1.2617 -5.2675

JOB |

Energies

Energy Value Units
SCF Done: -1125.04899023 Eh
Zero-point correction 0.282502 Eh
Thermal correction to Energy 0.302023 Eh
Thermal correction to Enthalpy 0.302967 Eh
Thermal correction to Gibbs Free Energy 0.230774 Eh
Sum of electronic and zero-point Energies -1124.766488 Eh
Sum of electronic and thermal Energies -1124.746967 Eh
Sum of electronic and thermal Enthalpies -1124.746023 Eh
Sum of electronic and thermal Free Energies -1124.818217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2109 0.4878 -3.3442 4.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9884 -116.1955 -114.6984 -1.3556 -2.9471 4.6475

Report data Creative Commons License
This HTML file Creative Commons License