GENERAL INFO

Title: 000144434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -870.960166684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3997 1.9006 -0.0023 7.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7860 -113.6976 -110.0351 12.0981 0.0102 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -870.960162970 Eh
Zero-point correction 0.233721 Eh
Thermal correction to Energy 0.250156 Eh
Thermal correction to Enthalpy 0.251100 Eh
Thermal correction to Gibbs Free Energy 0.189844 Eh
Sum of electronic and zero-point Energies -870.726442 Eh
Sum of electronic and thermal Energies -870.710007 Eh
Sum of electronic and thermal Enthalpies -870.709063 Eh
Sum of electronic and thermal Free Energies -870.770319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3757 1.9912 -0.0023 7.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3981 -113.3612 -110.0352 12.3551 0.0118 -0.0031

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