GENERAL INFO

Title: 000061744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -260.720249345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8694 -1.7334 -0.6777 3.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4508 -22.0221 -20.9146 -0.1534 -4.1439 -0.9690

JOB |

Energies

Energy Value Units
SCF Done: -260.720244577 Eh
Zero-point correction 0.033488 Eh
Thermal correction to Energy 0.038353 Eh
Thermal correction to Enthalpy 0.039297 Eh
Thermal correction to Gibbs Free Energy 0.006583 Eh
Sum of electronic and zero-point Energies -260.686757 Eh
Sum of electronic and thermal Energies -260.681892 Eh
Sum of electronic and thermal Enthalpies -260.680948 Eh
Sum of electronic and thermal Free Energies -260.713662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9247 1.0053 1.4604 3.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3661 -20.8195 -21.9138 -1.7695 3.4298 -1.3165

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