GENERAL INFO

Title: 000137153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3
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: -472.650018119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6261 -0.0530 -0.0037 0.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6105 -56.9349 -68.1900 -6.2595 -0.1829 0.3792

JOB |

Energies

Energy Value Units
SCF Done: -472.650020712 Eh
Zero-point correction 0.137713 Eh
Thermal correction to Energy 0.145874 Eh
Thermal correction to Enthalpy 0.146818 Eh
Thermal correction to Gibbs Free Energy 0.103614 Eh
Sum of electronic and zero-point Energies -472.512308 Eh
Sum of electronic and thermal Energies -472.504147 Eh
Sum of electronic and thermal Enthalpies -472.503203 Eh
Sum of electronic and thermal Free Energies -472.546407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6253 -0.0616 0.0002 0.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4041 -57.0922 -68.2028 -6.2443 -0.0120 -0.0053

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