GENERAL INFO

Title: 000001047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -452.306424236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9412 -1.5391 -0.0006 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7487 -57.3995 -51.3127 -1.3407 0.0065 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -452.306424552 Eh
Zero-point correction 0.087824 Eh
Thermal correction to Energy 0.095071 Eh
Thermal correction to Enthalpy 0.096015 Eh
Thermal correction to Gibbs Free Energy 0.055272 Eh
Sum of electronic and zero-point Energies -452.218601 Eh
Sum of electronic and thermal Energies -452.211353 Eh
Sum of electronic and thermal Enthalpies -452.210409 Eh
Sum of electronic and thermal Free Energies -452.251152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9400 -1.5398 0.0006 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6076 -57.4773 -51.3127 1.4454 0.0065 -0.0010

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