GENERAL INFO

Title: 000188312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -366.327861919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4595 -2.5247 0.0000 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8227 -37.4433 -35.3534 -7.3061 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -366.327859790 Eh
Zero-point correction 0.042363 Eh
Thermal correction to Energy 0.047552 Eh
Thermal correction to Enthalpy 0.048496 Eh
Thermal correction to Gibbs Free Energy 0.013279 Eh
Sum of electronic and zero-point Energies -366.285496 Eh
Sum of electronic and thermal Energies -366.280308 Eh
Sum of electronic and thermal Enthalpies -366.279364 Eh
Sum of electronic and thermal Free Energies -366.314581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6307 -2.4489 0.0000 2.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2905 -38.0150 -35.3534 -6.4182 0.0002 -0.0001

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