GENERAL INFO

Title: 000211207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H2NO3P
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -622.383811910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3576 -0.0533 -1.7192 2.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7836 -55.5010 -56.6614 -0.0860 -2.7735 -0.0557

JOB |

Energies

Energy Value Units
SCF Done: -622.383829513 Eh
Zero-point correction 0.033337 Eh
Thermal correction to Energy 0.038693 Eh
Thermal correction to Enthalpy 0.039638 Eh
Thermal correction to Gibbs Free Energy 0.004580 Eh
Sum of electronic and zero-point Energies -622.350492 Eh
Sum of electronic and thermal Energies -622.345136 Eh
Sum of electronic and thermal Enthalpies -622.344192 Eh
Sum of electronic and thermal Free Energies -622.379250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2267 -0.0117 -0.0389 3.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1983 -55.4976 -57.4466 -0.0266 1.1230 -0.0179

Report data Creative Commons License
This HTML file Creative Commons License