GENERAL INFO

Title: 000065911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -988.767651642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4446 4.9298 -2.0289 5.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3765 -67.1294 -75.7880 -0.3768 6.1361 -1.2603

JOB |

Energies

Energy Value Units
SCF Done: -988.767722735 Eh
Zero-point correction 0.182057 Eh
Thermal correction to Energy 0.194542 Eh
Thermal correction to Enthalpy 0.195486 Eh
Thermal correction to Gibbs Free Energy 0.143478 Eh
Sum of electronic and zero-point Energies -988.585666 Eh
Sum of electronic and thermal Energies -988.573181 Eh
Sum of electronic and thermal Enthalpies -988.572236 Eh
Sum of electronic and thermal Free Energies -988.624245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7713 -5.0804 -1.4849 5.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7973 -68.2105 -75.7966 -4.7741 -6.2337 -0.5679

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