GENERAL INFO

Title: 000020430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -1105.32896199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7772 6.9298 0.0146 7.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5557 -98.5617 -95.8514 -11.0743 -0.0195 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -1105.32898848 Eh
Zero-point correction 0.240738 Eh
Thermal correction to Energy 0.257413 Eh
Thermal correction to Enthalpy 0.258357 Eh
Thermal correction to Gibbs Free Energy 0.193322 Eh
Sum of electronic and zero-point Energies -1105.088250 Eh
Sum of electronic and thermal Energies -1105.071576 Eh
Sum of electronic and thermal Enthalpies -1105.070632 Eh
Sum of electronic and thermal Free Energies -1105.135667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2894 6.7771 -0.0161 7.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7400 -95.4392 -95.8519 10.4873 -0.0224 0.0003

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