GENERAL INFO

Title: 000151877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -643.327731528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0328 1.8652 0.0000 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4186 -93.9269 -89.2551 5.7990 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -643.327682622 Eh
Zero-point correction 0.191844 Eh
Thermal correction to Energy 0.204090 Eh
Thermal correction to Enthalpy 0.205034 Eh
Thermal correction to Gibbs Free Energy 0.153052 Eh
Sum of electronic and zero-point Energies -643.135838 Eh
Sum of electronic and thermal Energies -643.123593 Eh
Sum of electronic and thermal Enthalpies -643.122649 Eh
Sum of electronic and thermal Free Energies -643.174631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0991 1.7146 0.0000 4.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3046 -94.1650 -89.2543 -4.3558 0.0002 0.0003

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