GENERAL INFO

Title: 000172423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -493.974013448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4525 -5.8992 -3.7273 6.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3265 -60.3158 -59.7867 9.0510 8.8670 0.7940

JOB |

Energies

Energy Value Units
SCF Done: -493.973982588 Eh
Zero-point correction 0.161559 Eh
Thermal correction to Energy 0.171022 Eh
Thermal correction to Enthalpy 0.171966 Eh
Thermal correction to Gibbs Free Energy 0.126109 Eh
Sum of electronic and zero-point Energies -493.812423 Eh
Sum of electronic and thermal Energies -493.802961 Eh
Sum of electronic and thermal Enthalpies -493.802017 Eh
Sum of electronic and thermal Free Energies -493.847873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3130 -6.9471 -0.7343 6.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0603 -60.9952 -60.0577 11.9245 4.3241 1.7782

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