GENERAL INFO

Title: 000020440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1026.82050486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9842 -2.2117 0.0025 7.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2846 -79.0441 -83.2509 -4.4311 -0.0454 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -1026.82042225 Eh
Zero-point correction 0.184961 Eh
Thermal correction to Energy 0.198814 Eh
Thermal correction to Enthalpy 0.199759 Eh
Thermal correction to Gibbs Free Energy 0.142562 Eh
Sum of electronic and zero-point Energies -1026.635462 Eh
Sum of electronic and thermal Energies -1026.621608 Eh
Sum of electronic and thermal Enthalpies -1026.620664 Eh
Sum of electronic and thermal Free Energies -1026.677860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2250 1.2204 0.0279 7.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1807 -77.6963 -83.2501 -1.7012 -0.0081 -0.0364

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