GENERAL INFO

Title: 000071030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -681.368347630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0509 1.8588 -0.0001 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0151 -80.1335 -99.8144 -3.6134 -0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -681.368349339 Eh
Zero-point correction 0.199667 Eh
Thermal correction to Energy 0.211468 Eh
Thermal correction to Enthalpy 0.212412 Eh
Thermal correction to Gibbs Free Energy 0.161525 Eh
Sum of electronic and zero-point Energies -681.168682 Eh
Sum of electronic and thermal Energies -681.156881 Eh
Sum of electronic and thermal Enthalpies -681.155937 Eh
Sum of electronic and thermal Free Energies -681.206824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0736 1.8580 0.0001 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9306 -80.3752 -99.8144 3.4851 -0.0005 -0.0017

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