GENERAL INFO

Title: 000118883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89391
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: -836.516269335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6019 -0.9608 1.2232 4.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3755 -110.2874 -109.1394 -1.2379 0.0651 -4.0820

JOB |

Energies

Energy Value Units
SCF Done: -836.516240911 Eh
Zero-point correction 0.295785 Eh
Thermal correction to Energy 0.314480 Eh
Thermal correction to Enthalpy 0.315424 Eh
Thermal correction to Gibbs Free Energy 0.245777 Eh
Sum of electronic and zero-point Energies -836.220456 Eh
Sum of electronic and thermal Energies -836.201761 Eh
Sum of electronic and thermal Enthalpies -836.200817 Eh
Sum of electronic and thermal Free Energies -836.270464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5890 0.8281 -1.3610 4.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2690 -113.6070 -105.7813 0.4797 1.2244 -1.8584

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