GENERAL INFO

Title: 000024534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16658
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: -260.756212780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 -4.5624 -0.8543 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7200 -19.2513 -22.7800 -0.0115 -0.0022 1.0427

JOB |

Energies

Energy Value Units
SCF Done: -260.756200252 Eh
Zero-point correction 0.036617 Eh
Thermal correction to Energy 0.040755 Eh
Thermal correction to Enthalpy 0.041699 Eh
Thermal correction to Gibbs Free Energy 0.010380 Eh
Sum of electronic and zero-point Energies -260.719583 Eh
Sum of electronic and thermal Energies -260.715445 Eh
Sum of electronic and thermal Enthalpies -260.714501 Eh
Sum of electronic and thermal Free Energies -260.745820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6412 -0.0002 0.0565 4.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2857 -24.7199 -23.0356 0.0002 -0.1065 0.0000

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