GENERAL INFO

Title: 000023342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 3 O 4 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: -965.171269709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0770 3.0652 -3.0990 4.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5232 -78.6421 -75.1886 12.0003 9.0741 2.4708

JOB |

Energies

Energy Value Units
SCF Done: -965.171255850 Eh
Zero-point correction 0.182803 Eh
Thermal correction to Energy 0.198211 Eh
Thermal correction to Enthalpy 0.199155 Eh
Thermal correction to Gibbs Free Energy 0.138577 Eh
Sum of electronic and zero-point Energies -964.988453 Eh
Sum of electronic and thermal Energies -964.973045 Eh
Sum of electronic and thermal Enthalpies -964.972101 Eh
Sum of electronic and thermal Free Energies -965.032679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6076 -1.2207 4.0104 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6315 -75.8616 -78.2242 -14.1943 -3.6368 4.7705

Report data Creative Commons License
This HTML file Creative Commons License