GENERAL INFO

Title: 000174649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107303
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: -720.646084645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6639 2.8223 -0.3540 3.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4113 -77.4587 -105.3373 -6.9725 -0.6394 -1.7794

JOB |

Energies

Energy Value Units
SCF Done: -720.646091229 Eh
Zero-point correction 0.228214 Eh
Thermal correction to Energy 0.241833 Eh
Thermal correction to Enthalpy 0.242778 Eh
Thermal correction to Gibbs Free Energy 0.187087 Eh
Sum of electronic and zero-point Energies -720.417877 Eh
Sum of electronic and thermal Energies -720.404258 Eh
Sum of electronic and thermal Enthalpies -720.403314 Eh
Sum of electronic and thermal Free Energies -720.459004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7097 -2.7990 0.1078 3.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6198 -77.2440 -105.5018 6.6666 0.9256 -0.2674

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