GENERAL INFO

Title: 000216964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N2O3PS2
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: -1785.29307552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1344 -1.5523 -0.5735 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6140 -118.6584 -119.6947 2.0205 10.0070 -9.2545

JOB |

Energies

Energy Value Units
SCF Done: -1785.29297735 Eh
Zero-point correction 0.231713 Eh
Thermal correction to Energy 0.252597 Eh
Thermal correction to Enthalpy 0.253542 Eh
Thermal correction to Gibbs Free Energy 0.178711 Eh
Sum of electronic and zero-point Energies -1785.061265 Eh
Sum of electronic and thermal Energies -1785.040380 Eh
Sum of electronic and thermal Enthalpies -1785.039436 Eh
Sum of electronic and thermal Free Energies -1785.114267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9249 -1.7666 -0.2170 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0067 -123.3505 -115.6012 2.7140 8.6422 -9.9573

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