GENERAL INFO

Title: 000000649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -415.514322978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0594 4.6855 0.1635 4.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3141 -41.1436 -45.8176 -1.3092 -0.9379 -0.4518

JOB |

Energies

Energy Value Units
SCF Done: -415.514322988 Eh
Zero-point correction 0.107945 Eh
Thermal correction to Energy 0.114776 Eh
Thermal correction to Enthalpy 0.115720 Eh
Thermal correction to Gibbs Free Energy 0.076783 Eh
Sum of electronic and zero-point Energies -415.406378 Eh
Sum of electronic and thermal Energies -415.399547 Eh
Sum of electronic and thermal Enthalpies -415.398603 Eh
Sum of electronic and thermal Free Energies -415.437540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0700 4.6856 -0.1563 4.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2826 -41.4533 -45.8426 1.3220 -1.1379 0.4685

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