GENERAL INFO

Title: 000100805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 1
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: -758.943943795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7043 -0.8933 -3.9381 4.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4699 -92.1654 -112.9299 0.8562 2.4712 -2.5222

JOB |

Energies

Energy Value Units
SCF Done: -758.943946698 Eh
Zero-point correction 0.244912 Eh
Thermal correction to Energy 0.260566 Eh
Thermal correction to Enthalpy 0.261510 Eh
Thermal correction to Gibbs Free Energy 0.200939 Eh
Sum of electronic and zero-point Energies -758.699035 Eh
Sum of electronic and thermal Energies -758.683381 Eh
Sum of electronic and thermal Enthalpies -758.682436 Eh
Sum of electronic and thermal Free Energies -758.743008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6853 1.3795 -3.7987 4.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5961 -93.1234 -111.9153 1.0482 -2.2753 5.0166

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