GENERAL INFO

Title: 000202761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1102.81359101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2970 -1.8278 -0.1157 2.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4521 -82.6902 -94.2068 -7.8268 0.3474 -7.6176

JOB |

Energies

Energy Value Units
SCF Done: -1102.81358547 Eh
Zero-point correction 0.194950 Eh
Thermal correction to Energy 0.209682 Eh
Thermal correction to Enthalpy 0.210626 Eh
Thermal correction to Gibbs Free Energy 0.152414 Eh
Sum of electronic and zero-point Energies -1102.618635 Eh
Sum of electronic and thermal Energies -1102.603903 Eh
Sum of electronic and thermal Enthalpies -1102.602959 Eh
Sum of electronic and thermal Free Energies -1102.661172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8590 -1.2389 0.2129 2.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4718 -83.9170 -95.2815 -7.9299 6.2594 0.3791

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