GENERAL INFO

Title: 000035025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -873.322889158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9723 -2.7196 0.0707 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7267 -93.5818 -114.6161 -15.7851 0.3024 -0.3656

JOB |

Energies

Energy Value Units
SCF Done: -873.322876412 Eh
Zero-point correction 0.278111 Eh
Thermal correction to Energy 0.296287 Eh
Thermal correction to Enthalpy 0.297231 Eh
Thermal correction to Gibbs Free Energy 0.230221 Eh
Sum of electronic and zero-point Energies -873.044766 Eh
Sum of electronic and thermal Energies -873.026589 Eh
Sum of electronic and thermal Enthalpies -873.025645 Eh
Sum of electronic and thermal Free Energies -873.092656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9226 -2.7738 0.0104 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6796 -93.9408 -114.6225 -15.7359 0.0445 -0.0130

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