GENERAL INFO

Title: 000188330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 N 2 O 3
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: -335.820241374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3194 -0.1143 -1.3217 2.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2653 -27.5940 -27.7312 4.4623 3.0448 2.2821

JOB |

Energies

Energy Value Units
SCF Done: -335.820243364 Eh
Zero-point correction 0.036475 Eh
Thermal correction to Energy 0.041881 Eh
Thermal correction to Enthalpy 0.042825 Eh
Thermal correction to Gibbs Free Energy 0.008311 Eh
Sum of electronic and zero-point Energies -335.783768 Eh
Sum of electronic and thermal Energies -335.778362 Eh
Sum of electronic and thermal Enthalpies -335.777418 Eh
Sum of electronic and thermal Free Energies -335.811933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2988 0.6750 1.1829 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4598 -30.3657 -27.7724 -3.8305 3.6840 -1.2194

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