GENERAL INFO

Title: 000208269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 O 3 P 1 S 2
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: -1785.30797170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8874 -0.4148 2.4852 3.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1227 -121.6360 -125.3879 -1.6189 9.6461 -10.6738

JOB |

Energies

Energy Value Units
SCF Done: -1785.30801543 Eh
Zero-point correction 0.232161 Eh
Thermal correction to Energy 0.252797 Eh
Thermal correction to Enthalpy 0.253741 Eh
Thermal correction to Gibbs Free Energy 0.178519 Eh
Sum of electronic and zero-point Energies -1785.075855 Eh
Sum of electronic and thermal Energies -1785.055218 Eh
Sum of electronic and thermal Enthalpies -1785.054274 Eh
Sum of electronic and thermal Free Energies -1785.129496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7449 -1.4827 -2.1602 3.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0593 -117.4044 -123.4251 -7.7110 14.9493 4.1845

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