GENERAL INFO

Title: 000275973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2
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: -495.108025913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3780 -0.5088 0.1176 0.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2020 -74.7811 -58.5755 -0.9336 1.7272 -2.4098

JOB |

Energies

Energy Value Units
SCF Done: -495.108029719 Eh
Zero-point correction 0.179966 Eh
Thermal correction to Energy 0.191951 Eh
Thermal correction to Enthalpy 0.192895 Eh
Thermal correction to Gibbs Free Energy 0.141104 Eh
Sum of electronic and zero-point Energies -494.928063 Eh
Sum of electronic and thermal Energies -494.916079 Eh
Sum of electronic and thermal Enthalpies -494.915135 Eh
Sum of electronic and thermal Free Energies -494.966925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3772 -0.5081 0.1231 0.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2540 -74.8627 -58.5319 -0.9324 1.7539 -2.2234

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