GENERAL INFO

Title: 000018731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -453.481814172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4009 1.4919 0.0065 2.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4382 -54.1994 -52.7406 0.7532 0.0153 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -453.481808894 Eh
Zero-point correction 0.111006 Eh
Thermal correction to Energy 0.119468 Eh
Thermal correction to Enthalpy 0.120413 Eh
Thermal correction to Gibbs Free Energy 0.077337 Eh
Sum of electronic and zero-point Energies -453.370803 Eh
Sum of electronic and thermal Energies -453.362340 Eh
Sum of electronic and thermal Enthalpies -453.361396 Eh
Sum of electronic and thermal Free Energies -453.404472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3031 -1.6389 0.0062 2.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8252 -54.7377 -52.7405 0.1571 -0.0099 0.0132

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