GENERAL INFO

Title: 000280152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O2
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: -493.901719607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3242 -2.9248 1.5333 6.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8190 -65.5325 -56.6166 -1.8873 2.0264 0.7706

JOB |

Energies

Energy Value Units
SCF Done: -493.901724151 Eh
Zero-point correction 0.160855 Eh
Thermal correction to Energy 0.170271 Eh
Thermal correction to Enthalpy 0.171215 Eh
Thermal correction to Gibbs Free Energy 0.125847 Eh
Sum of electronic and zero-point Energies -493.740869 Eh
Sum of electronic and thermal Energies -493.731453 Eh
Sum of electronic and thermal Enthalpies -493.730509 Eh
Sum of electronic and thermal Free Energies -493.775878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4131 -2.7412 1.5607 6.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5379 -65.6101 -56.6606 -2.2031 2.1787 0.9722

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