GENERAL INFO

Title: 000259540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4O
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: -1179.03872480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9327 -5.2495 0.4120 6.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5267 -93.5670 -109.3553 1.7666 3.8644 -1.7779

JOB |

Energies

Energy Value Units
SCF Done: -1179.03874646 Eh
Zero-point correction 0.209663 Eh
Thermal correction to Energy 0.225122 Eh
Thermal correction to Enthalpy 0.226066 Eh
Thermal correction to Gibbs Free Energy 0.165944 Eh
Sum of electronic and zero-point Energies -1178.829084 Eh
Sum of electronic and thermal Energies -1178.813625 Eh
Sum of electronic and thermal Enthalpies -1178.812681 Eh
Sum of electronic and thermal Free Energies -1178.872803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6897 -5.3843 -0.7678 6.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8426 -94.5881 -109.5733 0.2581 3.9775 1.3116

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