GENERAL INFO

Title: 000000226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 N 1 O 1 P 1
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: -512.594641309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5134 0.2450 -1.8504 1.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6231 -29.2908 -32.7477 2.2475 -0.2962 -3.6227

JOB |

Energies

Energy Value Units
SCF Done: -512.594652368 Eh
Zero-point correction 0.073955 Eh
Thermal correction to Energy 0.079891 Eh
Thermal correction to Enthalpy 0.080835 Eh
Thermal correction to Gibbs Free Energy 0.045308 Eh
Sum of electronic and zero-point Energies -512.520697 Eh
Sum of electronic and thermal Energies -512.514761 Eh
Sum of electronic and thermal Enthalpies -512.513817 Eh
Sum of electronic and thermal Free Energies -512.549344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 0.4870 1.8480 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2031 -31.0294 -33.0584 -3.7734 -0.6084 3.0645

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