GENERAL INFO

Title: 000160219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 6 O 1
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: -1096.68687292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2161 -3.5194 -0.0171 5.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5222 -103.3255 -151.7491 -32.4622 -0.1469 0.4371

JOB |

Energies

Energy Value Units
SCF Done: -1096.68687596 Eh
Zero-point correction 0.295304 Eh
Thermal correction to Energy 0.315008 Eh
Thermal correction to Enthalpy 0.315952 Eh
Thermal correction to Gibbs Free Energy 0.246355 Eh
Sum of electronic and zero-point Energies -1096.391572 Eh
Sum of electronic and thermal Energies -1096.371868 Eh
Sum of electronic and thermal Enthalpies -1096.370924 Eh
Sum of electronic and thermal Free Energies -1096.440521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1882 3.5527 -0.0056 5.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1223 -104.0534 -151.7528 -32.8590 0.0304 0.0004

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