GENERAL INFO

Title: 000160448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -433.373249695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1297 -1.2687 -0.0001 3.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2278 -46.8862 -58.9134 -4.8829 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -433.373252467 Eh
Zero-point correction 0.107865 Eh
Thermal correction to Energy 0.114710 Eh
Thermal correction to Enthalpy 0.115655 Eh
Thermal correction to Gibbs Free Energy 0.076398 Eh
Sum of electronic and zero-point Energies -433.265388 Eh
Sum of electronic and thermal Energies -433.258542 Eh
Sum of electronic and thermal Enthalpies -433.257598 Eh
Sum of electronic and thermal Free Energies -433.296854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1483 1.2219 0.0001 3.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1431 -47.0537 -58.9134 5.3003 -0.0003 0.0003

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