GENERAL INFO

Title: 000000944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 N 1 O 3
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: -280.594712779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6676 -1.6203 0.0001 2.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8337 -21.7207 -21.3020 -3.6667 0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -280.594711558 Eh
Zero-point correction 0.023524 Eh
Thermal correction to Energy 0.027283 Eh
Thermal correction to Enthalpy 0.028227 Eh
Thermal correction to Gibbs Free Energy -0.002482 Eh
Sum of electronic and zero-point Energies -280.571188 Eh
Sum of electronic and thermal Energies -280.567429 Eh
Sum of electronic and thermal Enthalpies -280.566484 Eh
Sum of electronic and thermal Free Energies -280.597194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0826 1.0341 0.0001 2.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7953 -25.9275 -21.3020 2.1306 0.0007 0.0002

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