GENERAL INFO

Title: 000264682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3
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: -434.610836469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6727 0.1925 -0.0006 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9121 -55.1706 -60.6550 2.7077 -0.0015 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -434.610843142 Eh
Zero-point correction 0.131031 Eh
Thermal correction to Energy 0.138576 Eh
Thermal correction to Enthalpy 0.139520 Eh
Thermal correction to Gibbs Free Energy 0.098970 Eh
Sum of electronic and zero-point Energies -434.479812 Eh
Sum of electronic and thermal Energies -434.472267 Eh
Sum of electronic and thermal Enthalpies -434.471323 Eh
Sum of electronic and thermal Free Energies -434.511873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6767 -0.0886 -0.0006 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5485 -55.0269 -60.6550 2.9151 0.0015 0.0005

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