GENERAL INFO

Title: 000219761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128640
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: -815.168417802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4757 1.8433 -0.1901 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2675 -107.0966 -116.5665 8.7906 -0.1583 -0.7043

JOB |

Energies

Energy Value Units
SCF Done: -815.168416771 Eh
Zero-point correction 0.271104 Eh
Thermal correction to Energy 0.287475 Eh
Thermal correction to Enthalpy 0.288419 Eh
Thermal correction to Gibbs Free Energy 0.226103 Eh
Sum of electronic and zero-point Energies -814.897313 Eh
Sum of electronic and thermal Energies -814.880942 Eh
Sum of electronic and thermal Enthalpies -814.879998 Eh
Sum of electronic and thermal Free Energies -814.942314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4842 -1.8334 0.1250 3.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4534 -107.1469 -116.6065 -8.3593 -0.1938 -0.3547

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