GENERAL INFO

Title: 000223736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5
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: -815.172956362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7783 -1.7475 -0.1294 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9795 -105.6047 -115.8927 -4.1248 -0.2906 0.7468

JOB |

Energies

Energy Value Units
SCF Done: -815.172943209 Eh
Zero-point correction 0.270274 Eh
Thermal correction to Energy 0.287390 Eh
Thermal correction to Enthalpy 0.288334 Eh
Thermal correction to Gibbs Free Energy 0.224228 Eh
Sum of electronic and zero-point Energies -814.902669 Eh
Sum of electronic and thermal Energies -814.885553 Eh
Sum of electronic and thermal Enthalpies -814.884609 Eh
Sum of electronic and thermal Free Energies -814.948715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7553 1.7624 0.0000 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0933 -105.4514 -115.9463 -4.1868 -0.0207 0.0016

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