GENERAL INFO

Title: 000086184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 O 1
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: -870.649403139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1823 0.5054 2.1039 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2589 -110.2102 -115.9479 -3.7095 -9.1065 1.5918

JOB |

Energies

Energy Value Units
SCF Done: -870.649394767 Eh
Zero-point correction 0.304440 Eh
Thermal correction to Energy 0.321720 Eh
Thermal correction to Enthalpy 0.322664 Eh
Thermal correction to Gibbs Free Energy 0.256907 Eh
Sum of electronic and zero-point Energies -870.344954 Eh
Sum of electronic and thermal Energies -870.327675 Eh
Sum of electronic and thermal Enthalpies -870.326731 Eh
Sum of electronic and thermal Free Energies -870.392488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 -0.6545 -2.0616 2.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1916 -113.1202 -113.2129 -1.6573 -9.4190 -3.1962

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