GENERAL INFO

Title: 000079259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -495.203113773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5598 -2.5648 -4.9503 6.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0874 -59.4558 -64.0888 -7.3945 3.7494 0.6375

JOB |

Energies

Energy Value Units
SCF Done: -495.203116468 Eh
Zero-point correction 0.181503 Eh
Thermal correction to Energy 0.193852 Eh
Thermal correction to Enthalpy 0.194796 Eh
Thermal correction to Gibbs Free Energy 0.141781 Eh
Sum of electronic and zero-point Energies -495.021614 Eh
Sum of electronic and thermal Energies -495.009265 Eh
Sum of electronic and thermal Enthalpies -495.008321 Eh
Sum of electronic and thermal Free Energies -495.061335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8774 1.1386 -5.2973 6.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3012 -59.0731 -63.1966 -8.5769 -1.2092 2.9332

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