GENERAL INFO

Title: 000277890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177373
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: -1124.85334505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4514 5.5151 0.9224 5.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9383 -121.8422 -108.5181 -11.8960 3.6338 -5.3584

JOB |

Energies

Energy Value Units
SCF Done: -1124.85332782 Eh
Zero-point correction 0.278469 Eh
Thermal correction to Energy 0.298603 Eh
Thermal correction to Enthalpy 0.299547 Eh
Thermal correction to Gibbs Free Energy 0.224856 Eh
Sum of electronic and zero-point Energies -1124.574859 Eh
Sum of electronic and thermal Energies -1124.554725 Eh
Sum of electronic and thermal Enthalpies -1124.553781 Eh
Sum of electronic and thermal Free Energies -1124.628472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6212 5.4278 -1.2750 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2436 -120.5601 -109.7516 13.1811 1.4712 6.1212

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