GENERAL INFO

Title: 000273478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N5
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: -850.736655888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2556 0.3864 -0.0674 4.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9988 -124.6644 -120.5673 -20.2116 6.8230 2.7599

JOB |

Energies

Energy Value Units
SCF Done: -850.736665197 Eh
Zero-point correction 0.227662 Eh
Thermal correction to Energy 0.244912 Eh
Thermal correction to Enthalpy 0.245856 Eh
Thermal correction to Gibbs Free Energy 0.181179 Eh
Sum of electronic and zero-point Energies -850.509003 Eh
Sum of electronic and thermal Energies -850.491754 Eh
Sum of electronic and thermal Enthalpies -850.490809 Eh
Sum of electronic and thermal Free Energies -850.555486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2691 -0.1691 -0.1000 4.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8306 -123.5808 -119.3420 22.9994 -0.2314 0.7589

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