GENERAL INFO

Title: 000001917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -835.320834731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9875 -0.3292 -0.0403 4.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8030 -110.3677 -105.4659 2.5926 -0.0639 0.1846

JOB |

Energies

Energy Value Units
SCF Done: -835.320841018 Eh
Zero-point correction 0.275933 Eh
Thermal correction to Energy 0.291933 Eh
Thermal correction to Enthalpy 0.292877 Eh
Thermal correction to Gibbs Free Energy 0.231831 Eh
Sum of electronic and zero-point Energies -835.044908 Eh
Sum of electronic and thermal Energies -835.028908 Eh
Sum of electronic and thermal Enthalpies -835.027964 Eh
Sum of electronic and thermal Free Energies -835.089010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9849 -0.3677 -0.0317 4.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0808 -110.3211 -105.4601 2.6791 -0.0050 0.0658

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