GENERAL INFO

Title: 000085340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54318
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: -472.638613958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7433 0.0002 0.0005 6.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3004 -53.2868 -68.0101 0.0010 0.0031 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -472.638613965 Eh
Zero-point correction 0.136119 Eh
Thermal correction to Energy 0.143437 Eh
Thermal correction to Enthalpy 0.144381 Eh
Thermal correction to Gibbs Free Energy 0.103729 Eh
Sum of electronic and zero-point Energies -472.502495 Eh
Sum of electronic and thermal Energies -472.495177 Eh
Sum of electronic and thermal Enthalpies -472.494233 Eh
Sum of electronic and thermal Free Energies -472.534885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7433 0.0001 -0.0005 6.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4484 -53.2868 -68.0101 0.0000 -0.0031 -0.0011

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