GENERAL INFO

Title: 000137247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4
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: -720.535150316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9569 1.9418 -0.0005 3.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4046 -92.4467 -96.9312 8.9846 -0.0156 0.0266

JOB |

Energies

Energy Value Units
SCF Done: -720.535147864 Eh
Zero-point correction 0.223209 Eh
Thermal correction to Energy 0.236875 Eh
Thermal correction to Enthalpy 0.237819 Eh
Thermal correction to Gibbs Free Energy 0.180947 Eh
Sum of electronic and zero-point Energies -720.311939 Eh
Sum of electronic and thermal Energies -720.298273 Eh
Sum of electronic and thermal Enthalpies -720.297329 Eh
Sum of electronic and thermal Free Energies -720.354201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9763 -1.9120 -0.0059 3.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3779 -92.6438 -96.9313 8.7889 0.0408 -0.0142

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