GENERAL INFO

Title: 000228295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5
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: -623.691542009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7129 1.3698 -1.4358 3.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5196 -87.3042 -82.7821 -3.1303 3.9690 -0.7992

JOB |

Energies

Energy Value Units
SCF Done: -623.691571779 Eh
Zero-point correction 0.220432 Eh
Thermal correction to Energy 0.233376 Eh
Thermal correction to Enthalpy 0.234320 Eh
Thermal correction to Gibbs Free Energy 0.180036 Eh
Sum of electronic and zero-point Energies -623.471140 Eh
Sum of electronic and thermal Energies -623.458196 Eh
Sum of electronic and thermal Enthalpies -623.457251 Eh
Sum of electronic and thermal Free Energies -623.511536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6647 -1.9679 -0.5691 3.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0566 -85.7342 -84.3605 -4.2450 -1.9264 2.0997

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