GENERAL INFO

Title: 000063460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -794.591406628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3771 -1.2000 0.3951 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4386 -106.2471 -106.9432 -3.0429 1.0294 0.1594

JOB |

Energies

Energy Value Units
SCF Done: -794.591408897 Eh
Zero-point correction 0.207659 Eh
Thermal correction to Energy 0.221764 Eh
Thermal correction to Enthalpy 0.222708 Eh
Thermal correction to Gibbs Free Energy 0.165411 Eh
Sum of electronic and zero-point Energies -794.383750 Eh
Sum of electronic and thermal Energies -794.369645 Eh
Sum of electronic and thermal Enthalpies -794.368701 Eh
Sum of electronic and thermal Free Energies -794.425998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3776 1.2515 0.1694 3.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6860 -106.3983 -106.8667 -3.0385 -0.3597 -0.2551

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