GENERAL INFO

Title: 000161242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 3 O 3 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: -888.752435661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3606 0.6108 4.4319 5.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0753 -68.3957 -79.0089 0.5038 -2.4606 -4.2443

JOB |

Energies

Energy Value Units
SCF Done: -888.752382557 Eh
Zero-point correction 0.154602 Eh
Thermal correction to Energy 0.168989 Eh
Thermal correction to Enthalpy 0.169933 Eh
Thermal correction to Gibbs Free Energy 0.111321 Eh
Sum of electronic and zero-point Energies -888.597781 Eh
Sum of electronic and thermal Energies -888.583394 Eh
Sum of electronic and thermal Enthalpies -888.582449 Eh
Sum of electronic and thermal Free Energies -888.641062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7450 1.0711 -4.1119 5.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8573 -67.7859 -79.9209 0.7046 -2.8491 4.0223

Report data Creative Commons License
This HTML file Creative Commons License