GENERAL INFO

Title: 000179759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 4
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: -950.459841857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0222 1.5855 -0.9766 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0954 -79.4451 -75.3760 -1.1072 0.4340 0.6453

JOB |

Energies

Energy Value Units
SCF Done: -950.459900989 Eh
Zero-point correction 0.160246 Eh
Thermal correction to Energy 0.172109 Eh
Thermal correction to Enthalpy 0.173053 Eh
Thermal correction to Gibbs Free Energy 0.121680 Eh
Sum of electronic and zero-point Energies -950.299655 Eh
Sum of electronic and thermal Energies -950.287792 Eh
Sum of electronic and thermal Enthalpies -950.286848 Eh
Sum of electronic and thermal Free Energies -950.338221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0954 -0.6609 1.5598 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1585 -76.8031 -77.7390 -0.8219 -3.0396 1.6921

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