GENERAL INFO

Title: 000037183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 N 2 O 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: -185.638277308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8978 1.0432 -0.8036 4.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5146 -16.7845 -17.4402 -0.5583 0.7361 -0.3096

JOB |

Energies

Energy Value Units
SCF Done: -185.638279513 Eh
Zero-point correction 0.031757 Eh
Thermal correction to Energy 0.035139 Eh
Thermal correction to Enthalpy 0.036083 Eh
Thermal correction to Gibbs Free Energy 0.007568 Eh
Sum of electronic and zero-point Energies -185.606523 Eh
Sum of electronic and thermal Energies -185.603140 Eh
Sum of electronic and thermal Enthalpies -185.602196 Eh
Sum of electronic and thermal Free Energies -185.630711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0125 0.9093 0.0076 4.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4880 -16.8459 -17.6703 -0.4431 -0.0118 0.0031

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