GENERAL INFO

Title: 000270935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN4O
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: -1176.64289005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5084 -1.5113 0.5817 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6611 -101.1989 -104.9549 13.8958 -4.8118 -4.0463

JOB |

Energies

Energy Value Units
SCF Done: -1176.64290023 Eh
Zero-point correction 0.164906 Eh
Thermal correction to Energy 0.178084 Eh
Thermal correction to Enthalpy 0.179029 Eh
Thermal correction to Gibbs Free Energy 0.123700 Eh
Sum of electronic and zero-point Energies -1176.477994 Eh
Sum of electronic and thermal Energies -1176.464816 Eh
Sum of electronic and thermal Enthalpies -1176.463872 Eh
Sum of electronic and thermal Free Energies -1176.519200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4650 -1.7046 -0.5297 6.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3104 -100.4285 -105.1373 -13.9654 -4.6396 4.0298

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