GENERAL INFO

Title: 000230581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5
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: -775.916050971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4531 1.1558 -0.9532 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5595 -111.9154 -99.1131 -3.0493 1.5766 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -775.916020632 Eh
Zero-point correction 0.244425 Eh
Thermal correction to Energy 0.259235 Eh
Thermal correction to Enthalpy 0.260179 Eh
Thermal correction to Gibbs Free Energy 0.201038 Eh
Sum of electronic and zero-point Energies -775.671595 Eh
Sum of electronic and thermal Energies -775.656786 Eh
Sum of electronic and thermal Enthalpies -775.655842 Eh
Sum of electronic and thermal Free Energies -775.714982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5118 -1.3797 -0.2236 2.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7546 -109.9344 -101.1215 -3.6560 -0.7719 4.5003

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