GENERAL INFO

Title: 000277909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177364
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: -1124.86129084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 4.4846 -3.5446 5.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4262 -116.1913 -115.6645 -7.1436 2.1105 7.9448

JOB |

Energies

Energy Value Units
SCF Done: -1124.86120329 Eh
Zero-point correction 0.279374 Eh
Thermal correction to Energy 0.299296 Eh
Thermal correction to Enthalpy 0.300240 Eh
Thermal correction to Gibbs Free Energy 0.227817 Eh
Sum of electronic and zero-point Energies -1124.581829 Eh
Sum of electronic and thermal Energies -1124.561908 Eh
Sum of electronic and thermal Enthalpies -1124.560963 Eh
Sum of electronic and thermal Free Energies -1124.633387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3255 -4.9058 2.9609 5.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2756 -117.7726 -113.4221 6.9311 0.1378 7.5187

Report data Creative Commons License
This HTML file Creative Commons License