GENERAL INFO

Title: 000020323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 6 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: -981.446442952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7542 -6.3208 3.4573 11.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9646 -105.6659 -124.5987 -18.0505 10.2855 -5.6954

JOB |

Energies

Energy Value Units
SCF Done: -981.446427597 Eh
Zero-point correction 0.264318 Eh
Thermal correction to Energy 0.283830 Eh
Thermal correction to Enthalpy 0.284774 Eh
Thermal correction to Gibbs Free Energy 0.214141 Eh
Sum of electronic and zero-point Energies -981.182110 Eh
Sum of electronic and thermal Energies -981.162597 Eh
Sum of electronic and thermal Enthalpies -981.161653 Eh
Sum of electronic and thermal Free Energies -981.232286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2760 -6.5191 0.0159 11.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0858 -101.1547 -125.4949 18.1579 0.0648 0.0165

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