GENERAL INFO

Title: 000161713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: -836.507430866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8073 3.0807 -0.9689 3.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8813 -96.8730 -106.9901 5.6273 -0.2509 0.0379

JOB |

Energies

Energy Value Units
SCF Done: -836.507451376 Eh
Zero-point correction 0.295653 Eh
Thermal correction to Energy 0.314461 Eh
Thermal correction to Enthalpy 0.315405 Eh
Thermal correction to Gibbs Free Energy 0.245161 Eh
Sum of electronic and zero-point Energies -836.211798 Eh
Sum of electronic and thermal Energies -836.192990 Eh
Sum of electronic and thermal Enthalpies -836.192046 Eh
Sum of electronic and thermal Free Energies -836.262291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6633 3.1481 1.0089 3.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2389 -96.0025 -107.0476 -5.2309 -0.2978 0.0768

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