GENERAL INFO

Title: 000035011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 4 O 1
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: -1179.04098933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3870 -6.3300 0.0094 7.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8746 -104.1010 -98.3154 -7.8934 0.0184 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1179.04090484 Eh
Zero-point correction 0.208119 Eh
Thermal correction to Energy 0.222877 Eh
Thermal correction to Enthalpy 0.223821 Eh
Thermal correction to Gibbs Free Energy 0.163459 Eh
Sum of electronic and zero-point Energies -1178.832786 Eh
Sum of electronic and thermal Energies -1178.818028 Eh
Sum of electronic and thermal Enthalpies -1178.817084 Eh
Sum of electronic and thermal Free Energies -1178.877446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9215 6.0135 -0.0095 7.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6628 -102.7216 -98.3161 5.5592 -0.0147 0.0043

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