GENERAL INFO

Title: 000085494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54220
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: -472.684980880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5960 -2.2293 -0.0005 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5770 -59.6127 -68.0458 -0.3031 0.0008 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -472.684966004 Eh
Zero-point correction 0.137710 Eh
Thermal correction to Energy 0.145779 Eh
Thermal correction to Enthalpy 0.146724 Eh
Thermal correction to Gibbs Free Energy 0.105061 Eh
Sum of electronic and zero-point Energies -472.547256 Eh
Sum of electronic and thermal Energies -472.539187 Eh
Sum of electronic and thermal Enthalpies -472.538242 Eh
Sum of electronic and thermal Free Energies -472.579905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6616 2.1808 0.0005 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7463 -59.7969 -68.0457 0.7747 -0.0007 0.0013

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