GENERAL INFO

Title: 000025902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17281
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: -434.590250954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2299 -4.5110 -0.2129 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5100 -56.8994 -60.8259 9.5314 0.2068 -0.1366

JOB |

Energies

Energy Value Units
SCF Done: -434.590234220 Eh
Zero-point correction 0.130438 Eh
Thermal correction to Energy 0.138248 Eh
Thermal correction to Enthalpy 0.139192 Eh
Thermal correction to Gibbs Free Energy 0.097900 Eh
Sum of electronic and zero-point Energies -434.459797 Eh
Sum of electronic and thermal Energies -434.451987 Eh
Sum of electronic and thermal Enthalpies -434.451042 Eh
Sum of electronic and thermal Free Energies -434.492334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8154 4.6089 -0.0029 4.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7391 -59.1336 -60.8113 8.6854 -0.0070 0.0032

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