GENERAL INFO

Title: 000084490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -205.769053813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8247 1.2623 0.0399 2.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.4709 -12.8342 -12.3282 -4.5708 0.0051 -1.1915

JOB |

Energies

Energy Value Units
SCF Done: -205.769056047 Eh
Zero-point correction 0.028771 Eh
Thermal correction to Energy 0.033255 Eh
Thermal correction to Enthalpy 0.034199 Eh
Thermal correction to Gibbs Free Energy 0.003374 Eh
Sum of electronic and zero-point Energies -205.740285 Eh
Sum of electronic and thermal Energies -205.735801 Eh
Sum of electronic and thermal Enthalpies -205.734857 Eh
Sum of electronic and thermal Free Energies -205.765682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3978 -0.1299 0.0469 2.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3614 -11.7994 -15.2967 1.1572 -0.0687 -0.0433

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