GENERAL INFO

Title: 000180313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 3
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: -984.153643767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5732 -1.2984 -3.0296 5.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0750 -113.7046 -122.7870 -0.4792 -1.3685 -6.8100

JOB |

Energies

Energy Value Units
SCF Done: -984.153651562 Eh
Zero-point correction 0.247462 Eh
Thermal correction to Energy 0.264009 Eh
Thermal correction to Enthalpy 0.264953 Eh
Thermal correction to Gibbs Free Energy 0.204059 Eh
Sum of electronic and zero-point Energies -983.906190 Eh
Sum of electronic and thermal Energies -983.889643 Eh
Sum of electronic and thermal Enthalpies -983.888698 Eh
Sum of electronic and thermal Free Energies -983.949592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5595 1.3778 3.0151 5.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7488 -113.6817 -122.8591 0.8582 1.4449 -6.7934

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