GENERAL INFO

Title: 000011190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -338.011827630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6244 2.2303 -1.3305 7.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1625 -31.2803 -35.0100 -0.2208 -5.2646 1.3724

JOB |

Energies

Energy Value Units
SCF Done: -338.011825077 Eh
Zero-point correction 0.067627 Eh
Thermal correction to Energy 0.074283 Eh
Thermal correction to Enthalpy 0.075227 Eh
Thermal correction to Gibbs Free Energy 0.037411 Eh
Sum of electronic and zero-point Energies -337.944198 Eh
Sum of electronic and thermal Energies -337.937542 Eh
Sum of electronic and thermal Enthalpies -337.936598 Eh
Sum of electronic and thermal Free Energies -337.974414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7201 1.9459 1.2965 7.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7355 -31.4123 -35.1672 0.4448 -5.0337 -1.6120

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