GENERAL INFO

Title: 000230726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140566
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: -1124.88911864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7498 2.0619 3.3228 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2362 -106.4934 -115.1658 -5.9038 -11.4967 -1.6395

JOB |

Energies

Energy Value Units
SCF Done: -1124.88927573 Eh
Zero-point correction 0.284824 Eh
Thermal correction to Energy 0.302450 Eh
Thermal correction to Enthalpy 0.303394 Eh
Thermal correction to Gibbs Free Energy 0.237689 Eh
Sum of electronic and zero-point Energies -1124.604452 Eh
Sum of electronic and thermal Energies -1124.586826 Eh
Sum of electronic and thermal Enthalpies -1124.585882 Eh
Sum of electronic and thermal Free Energies -1124.651587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0698 -1.0292 3.6069 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2544 -106.5583 -117.7343 -1.8920 9.9768 -0.0118

Report data Creative Commons License
This HTML file Creative Commons License