GENERAL INFO

Title: 000124480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90777
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: -495.054308444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6154 -3.4951 2.8439 4.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9402 -64.1369 -58.6951 3.2018 2.8581 2.1492

JOB |

Energies

Energy Value Units
SCF Done: -495.054283707 Eh
Zero-point correction 0.179010 Eh
Thermal correction to Energy 0.191141 Eh
Thermal correction to Enthalpy 0.192085 Eh
Thermal correction to Gibbs Free Energy 0.139198 Eh
Sum of electronic and zero-point Energies -494.875273 Eh
Sum of electronic and thermal Energies -494.863143 Eh
Sum of electronic and thermal Enthalpies -494.862198 Eh
Sum of electronic and thermal Free Energies -494.915086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3198 -4.5271 0.2930 4.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4115 -64.2406 -59.0280 1.0998 4.6859 -2.1910

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