GENERAL INFO

Title: 000140870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -719.364509145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 1.9159 0.0147 2.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6003 -91.9089 -104.0373 0.2090 -0.0061 0.0799

JOB |

Energies

Energy Value Units
SCF Done: -719.364510218 Eh
Zero-point correction 0.203357 Eh
Thermal correction to Energy 0.216122 Eh
Thermal correction to Enthalpy 0.217066 Eh
Thermal correction to Gibbs Free Energy 0.162607 Eh
Sum of electronic and zero-point Energies -719.161153 Eh
Sum of electronic and thermal Energies -719.148388 Eh
Sum of electronic and thermal Enthalpies -719.147444 Eh
Sum of electronic and thermal Free Energies -719.201903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0454 1.9221 0.0011 2.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6236 -91.9642 -104.0377 0.0857 -0.0037 0.0078

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