GENERAL INFO

Title: 000007155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5
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: -623.731635871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2437 0.2197 0.4568 3.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8454 -81.1130 -77.4790 2.9943 -8.3612 -3.3754

JOB |

Energies

Energy Value Units
SCF Done: -623.731582122 Eh
Zero-point correction 0.218224 Eh
Thermal correction to Energy 0.232371 Eh
Thermal correction to Enthalpy 0.233315 Eh
Thermal correction to Gibbs Free Energy 0.177163 Eh
Sum of electronic and zero-point Energies -623.513358 Eh
Sum of electronic and thermal Energies -623.499211 Eh
Sum of electronic and thermal Enthalpies -623.498267 Eh
Sum of electronic and thermal Free Energies -623.554419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2555 -0.0256 -0.4228 3.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8890 -79.7171 -78.4803 -5.0422 -7.8272 4.0495

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