GENERAL INFO

Title: 000008789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -796.933452125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -2.1480 -3.0066 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4505 -90.5952 -103.3941 0.0366 0.0189 2.5232

JOB |

Energies

Energy Value Units
SCF Done: -796.933434761 Eh
Zero-point correction 0.252661 Eh
Thermal correction to Energy 0.268225 Eh
Thermal correction to Enthalpy 0.269169 Eh
Thermal correction to Gibbs Free Energy 0.207528 Eh
Sum of electronic and zero-point Energies -796.680773 Eh
Sum of electronic and thermal Energies -796.665210 Eh
Sum of electronic and thermal Enthalpies -796.664266 Eh
Sum of electronic and thermal Free Energies -796.725906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.5028 -2.7180 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4516 -90.4037 -104.2015 0.0335 0.0143 0.5754

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