GENERAL INFO

Title: 000127125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -676.777222861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0133 -3.6795 1.0170 4.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9308 -72.9636 -82.3114 -1.5153 -0.6988 -4.7331

JOB |

Energies

Energy Value Units
SCF Done: -676.777207513 Eh
Zero-point correction 0.203515 Eh
Thermal correction to Energy 0.218621 Eh
Thermal correction to Enthalpy 0.219565 Eh
Thermal correction to Gibbs Free Energy 0.159988 Eh
Sum of electronic and zero-point Energies -676.573692 Eh
Sum of electronic and thermal Energies -676.558587 Eh
Sum of electronic and thermal Enthalpies -676.557643 Eh
Sum of electronic and thermal Free Energies -676.617220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4476 4.1868 -0.3641 4.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4230 -70.9070 -84.3432 -0.3757 0.0068 1.4515

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