GENERAL INFO

Title: 000277902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177370
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: -1124.85558053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2992 4.2539 2.6552 5.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4725 -112.9557 -112.0025 -16.5293 -1.5776 -7.3073

JOB |

Energies

Energy Value Units
SCF Done: -1124.85554123 Eh
Zero-point correction 0.278519 Eh
Thermal correction to Energy 0.298129 Eh
Thermal correction to Enthalpy 0.299073 Eh
Thermal correction to Gibbs Free Energy 0.228670 Eh
Sum of electronic and zero-point Energies -1124.577023 Eh
Sum of electronic and thermal Energies -1124.557412 Eh
Sum of electronic and thermal Enthalpies -1124.556468 Eh
Sum of electronic and thermal Free Energies -1124.626871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2711 4.0429 -2.9880 5.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2618 -111.6852 -113.2654 16.1978 -3.3246 6.9685

Report data Creative Commons License
This HTML file Creative Commons License