GENERAL INFO

Title: 000255204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3
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: -473.867674386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3112 -0.5069 0.0009 3.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7395 -64.9335 -66.7338 -2.1374 -0.0003 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -473.867674262 Eh
Zero-point correction 0.157715 Eh
Thermal correction to Energy 0.166439 Eh
Thermal correction to Enthalpy 0.167383 Eh
Thermal correction to Gibbs Free Energy 0.123998 Eh
Sum of electronic and zero-point Energies -473.709959 Eh
Sum of electronic and thermal Energies -473.701235 Eh
Sum of electronic and thermal Enthalpies -473.700291 Eh
Sum of electronic and thermal Free Energies -473.743677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3116 -0.5042 -0.0009 3.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8487 -64.9510 -66.7338 2.2238 -0.0011 -0.0014

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