GENERAL INFO

Title: 000208584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N2O2PS3
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: -2224.73330271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9253 0.4979 2.7279 3.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5580 -137.9148 -141.5765 -18.8034 -13.6895 -3.4641

JOB |

Energies

Energy Value Units
SCF Done: -2224.73328334 Eh
Zero-point correction 0.290312 Eh
Thermal correction to Energy 0.314564 Eh
Thermal correction to Enthalpy 0.315508 Eh
Thermal correction to Gibbs Free Energy 0.231676 Eh
Sum of electronic and zero-point Energies -2224.442971 Eh
Sum of electronic and thermal Energies -2224.418719 Eh
Sum of electronic and thermal Enthalpies -2224.417775 Eh
Sum of electronic and thermal Free Energies -2224.501607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2130 1.1557 2.2720 3.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7644 -137.9414 -141.8678 -21.4536 -9.7734 -5.6414

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