GENERAL INFO

Title: 000228239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN4O2
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: -1216.14758263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2707 0.6990 0.3324 2.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7945 -111.0908 -103.9030 1.1698 1.5131 1.9559

JOB |

Energies

Energy Value Units
SCF Done: -1216.14760541 Eh
Zero-point correction 0.206773 Eh
Thermal correction to Energy 0.223409 Eh
Thermal correction to Enthalpy 0.224353 Eh
Thermal correction to Gibbs Free Energy 0.161493 Eh
Sum of electronic and zero-point Energies -1215.940833 Eh
Sum of electronic and thermal Energies -1215.924196 Eh
Sum of electronic and thermal Enthalpies -1215.923252 Eh
Sum of electronic and thermal Free Energies -1215.986113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3658 -0.1716 0.3580 2.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9823 -109.1933 -103.9165 3.7466 0.7966 2.3177

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