GENERAL INFO

Title: 000065107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 N 1 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: -623.680742489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 -1.0606 0.9001 2.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4883 -36.8880 -35.5264 8.4932 -1.0093 0.6704

JOB |

Energies

Energy Value Units
SCF Done: -623.680733897 Eh
Zero-point correction 0.057822 Eh
Thermal correction to Energy 0.064689 Eh
Thermal correction to Enthalpy 0.065633 Eh
Thermal correction to Gibbs Free Energy 0.027872 Eh
Sum of electronic and zero-point Energies -623.622912 Eh
Sum of electronic and thermal Energies -623.616045 Eh
Sum of electronic and thermal Enthalpies -623.615101 Eh
Sum of electronic and thermal Free Energies -623.652862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1250 -1.2209 2.4352 2.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0544 -40.1003 -38.4050 -1.4145 4.5149 4.6903

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