GENERAL INFO

Title: 000013623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -434.638661856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 4.0609 0.0064 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3391 -48.6271 -63.8491 8.0931 -0.0251 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -434.638658377 Eh
Zero-point correction 0.132278 Eh
Thermal correction to Energy 0.140066 Eh
Thermal correction to Enthalpy 0.141010 Eh
Thermal correction to Gibbs Free Energy 0.100307 Eh
Sum of electronic and zero-point Energies -434.506380 Eh
Sum of electronic and thermal Energies -434.498592 Eh
Sum of electronic and thermal Enthalpies -434.497648 Eh
Sum of electronic and thermal Free Energies -434.538351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6711 -4.0876 0.0064 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5157 -49.1656 -63.8490 8.4303 0.0245 -0.0051

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