GENERAL INFO

Title: 000160955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 N 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -130.915432269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3842 -0.8113 1.1975 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7216 -14.6313 -15.6657 0.9811 -1.4360 1.2969

JOB |

Energies

Energy Value Units
SCF Done: -130.915431048 Eh
Zero-point correction 0.022821 Eh
Thermal correction to Energy 0.025789 Eh
Thermal correction to Enthalpy 0.026733 Eh
Thermal correction to Gibbs Free Energy 0.000655 Eh
Sum of electronic and zero-point Energies -130.892610 Eh
Sum of electronic and thermal Energies -130.889642 Eh
Sum of electronic and thermal Enthalpies -130.888698 Eh
Sum of electronic and thermal Free Energies -130.914776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6577 0.0037 1.5130 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8519 -13.7523 -15.7425 0.0011 1.5728 0.0024

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