GENERAL INFO

Title: 000123317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 6 N 3 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: -583.958214263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5288 0.6735 0.0437 4.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1099 -32.4721 -31.7045 1.4820 0.0961 -0.0674

JOB |

Energies

Energy Value Units
SCF Done: -583.958222520 Eh
Zero-point correction 0.083852 Eh
Thermal correction to Energy 0.090971 Eh
Thermal correction to Enthalpy 0.091915 Eh
Thermal correction to Gibbs Free Energy 0.053999 Eh
Sum of electronic and zero-point Energies -583.874371 Eh
Sum of electronic and thermal Energies -583.867251 Eh
Sum of electronic and thermal Enthalpies -583.866307 Eh
Sum of electronic and thermal Free Energies -583.904224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 3.6318 2.7886 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6985 -39.1321 -37.7231 0.0078 0.0162 -6.1566

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