GENERAL INFO

Title: 000240912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N4O2S
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: -1276.02954477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 5.1636 5.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1679 -119.2497 -133.0410 -16.4762 0.0027 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1276.02954515 Eh
Zero-point correction 0.374990 Eh
Thermal correction to Energy 0.394806 Eh
Thermal correction to Enthalpy 0.395750 Eh
Thermal correction to Gibbs Free Energy 0.323903 Eh
Sum of electronic and zero-point Energies -1275.654555 Eh
Sum of electronic and thermal Energies -1275.634739 Eh
Sum of electronic and thermal Enthalpies -1275.633795 Eh
Sum of electronic and thermal Free Energies -1275.705642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.1636 -0.0022 5.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1767 -132.0306 -119.2408 0.0029 -16.4670 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License