GENERAL INFO

Title: 000029667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5
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: -623.732359610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8376 -0.9100 -0.2331 2.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0346 -74.0583 -82.4632 -6.1283 -6.0451 7.1609

JOB |

Energies

Energy Value Units
SCF Done: -623.732350865 Eh
Zero-point correction 0.218016 Eh
Thermal correction to Energy 0.231403 Eh
Thermal correction to Enthalpy 0.232348 Eh
Thermal correction to Gibbs Free Energy 0.177809 Eh
Sum of electronic and zero-point Energies -623.514335 Eh
Sum of electronic and thermal Energies -623.500947 Eh
Sum of electronic and thermal Enthalpies -623.500003 Eh
Sum of electronic and thermal Free Energies -623.554542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7696 -1.1203 0.0858 2.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6273 -70.0192 -85.8908 -8.0183 -3.8656 3.9360

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