GENERAL INFO

Title: 000244656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N3PS
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: -1217.09398241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9224 0.0682 -1.9297 2.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3741 -86.1101 -102.6538 0.8225 5.3611 -1.9008

JOB |

Energies

Energy Value Units
SCF Done: -1217.09407484 Eh
Zero-point correction 0.238352 Eh
Thermal correction to Energy 0.252546 Eh
Thermal correction to Enthalpy 0.253490 Eh
Thermal correction to Gibbs Free Energy 0.195534 Eh
Sum of electronic and zero-point Energies -1216.855723 Eh
Sum of electronic and thermal Energies -1216.841529 Eh
Sum of electronic and thermal Enthalpies -1216.840584 Eh
Sum of electronic and thermal Free Energies -1216.898541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9499 0.1910 -1.9074 2.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0394 -85.8203 -102.7976 -0.3700 4.8556 -0.2509

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