GENERAL INFO

Title: 000033821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -624.893540953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3141 2.4305 -0.0402 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8129 -80.1169 -83.3622 -4.8816 1.9656 0.2076

JOB |

Energies

Energy Value Units
SCF Done: -624.893524583 Eh
Zero-point correction 0.239539 Eh
Thermal correction to Energy 0.254038 Eh
Thermal correction to Enthalpy 0.254983 Eh
Thermal correction to Gibbs Free Energy 0.195951 Eh
Sum of electronic and zero-point Energies -624.653986 Eh
Sum of electronic and thermal Energies -624.639486 Eh
Sum of electronic and thermal Enthalpies -624.638542 Eh
Sum of electronic and thermal Free Energies -624.697574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2392 -2.4389 -0.0449 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3987 -80.8056 -83.4454 4.6948 -1.4501 0.3944

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