GENERAL INFO

Title: 000232280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN5O
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: -1195.10877200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1546 -2.4834 6.9262 7.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9118 -90.5408 -97.8618 -10.7758 10.3702 -5.5984

JOB |

Energies

Energy Value Units
SCF Done: -1195.10874443 Eh
Zero-point correction 0.198209 Eh
Thermal correction to Energy 0.213997 Eh
Thermal correction to Enthalpy 0.214941 Eh
Thermal correction to Gibbs Free Energy 0.153927 Eh
Sum of electronic and zero-point Energies -1194.910536 Eh
Sum of electronic and thermal Energies -1194.894747 Eh
Sum of electronic and thermal Enthalpies -1194.893803 Eh
Sum of electronic and thermal Free Energies -1194.954818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5894 -7.3497 2.1015 7.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2182 -97.9728 -99.2804 -28.5671 -6.0721 0.7234

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