GENERAL INFO

Title: 000223692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN5O
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: -1079.70462999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2643 -2.6492 0.7511 5.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5045 -99.5330 -88.6749 -1.5734 -6.1787 -2.8619

JOB |

Energies

Energy Value Units
SCF Done: -1079.70463115 Eh
Zero-point correction 0.159614 Eh
Thermal correction to Energy 0.172048 Eh
Thermal correction to Enthalpy 0.172992 Eh
Thermal correction to Gibbs Free Energy 0.119364 Eh
Sum of electronic and zero-point Energies -1079.545017 Eh
Sum of electronic and thermal Energies -1079.532583 Eh
Sum of electronic and thermal Enthalpies -1079.531639 Eh
Sum of electronic and thermal Free Energies -1079.585267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6652 1.3901 1.1279 5.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2408 -96.7688 -88.1594 -7.5651 6.1388 0.4340

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