GENERAL INFO

Title: 000216966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N2O4PS
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: -1580.21034998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 1.5768 2.1584 2.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9822 -119.6206 -134.3794 7.9051 -3.5702 -4.2357

JOB |

Energies

Energy Value Units
SCF Done: -1580.21021611 Eh
Zero-point correction 0.317617 Eh
Thermal correction to Energy 0.341601 Eh
Thermal correction to Enthalpy 0.342546 Eh
Thermal correction to Gibbs Free Energy 0.260606 Eh
Sum of electronic and zero-point Energies -1579.892599 Eh
Sum of electronic and thermal Energies -1579.868615 Eh
Sum of electronic and thermal Enthalpies -1579.867671 Eh
Sum of electronic and thermal Free Energies -1579.949610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6721 2.5581 -0.3891 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4796 -128.1005 -124.0854 -5.5232 -6.1046 8.0212

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