GENERAL INFO

Title: 000257216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O2S
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: -1010.93886776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2648 -0.9193 3.5218 3.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7713 -88.8028 -90.6226 1.9885 -10.0969 -2.3922

JOB |

Energies

Energy Value Units
SCF Done: -1010.93889481 Eh
Zero-point correction 0.267192 Eh
Thermal correction to Energy 0.284669 Eh
Thermal correction to Enthalpy 0.285613 Eh
Thermal correction to Gibbs Free Energy 0.221370 Eh
Sum of electronic and zero-point Energies -1010.671703 Eh
Sum of electronic and thermal Energies -1010.654226 Eh
Sum of electronic and thermal Enthalpies -1010.653282 Eh
Sum of electronic and thermal Free Energies -1010.717524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4537 1.3392 -3.3648 3.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0864 -88.8661 -86.8765 -5.4412 2.7810 -3.1468

Report data Creative Commons License
This HTML file Creative Commons License