GENERAL INFO

Title: 000099714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63282
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: -495.204001502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6251 -0.4895 -0.1667 3.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7448 -63.1863 -60.1302 -14.2912 -7.5089 -0.8815

JOB |

Energies

Energy Value Units
SCF Done: -495.204022129 Eh
Zero-point correction 0.182314 Eh
Thermal correction to Energy 0.194483 Eh
Thermal correction to Enthalpy 0.195427 Eh
Thermal correction to Gibbs Free Energy 0.143381 Eh
Sum of electronic and zero-point Energies -495.021708 Eh
Sum of electronic and thermal Energies -495.009539 Eh
Sum of electronic and thermal Enthalpies -495.008595 Eh
Sum of electronic and thermal Free Energies -495.060641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6337 0.4430 0.0810 3.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3199 -63.3562 -61.4637 -13.6319 7.8717 2.1639

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