GENERAL INFO

Title: 000249771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153083
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: -434.595593601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2433 -5.2782 -0.0005 6.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2521 -58.1445 -60.7380 -9.4061 -0.0025 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -434.595611525 Eh
Zero-point correction 0.130284 Eh
Thermal correction to Energy 0.137992 Eh
Thermal correction to Enthalpy 0.138936 Eh
Thermal correction to Gibbs Free Energy 0.098019 Eh
Sum of electronic and zero-point Energies -434.465328 Eh
Sum of electronic and thermal Energies -434.457620 Eh
Sum of electronic and thermal Enthalpies -434.456676 Eh
Sum of electronic and thermal Free Energies -434.497593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 -5.5750 0.0005 6.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2349 -60.7534 -60.7379 8.8270 -0.0030 -0.0012

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