GENERAL INFO

Title: 000033435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 5
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: -1085.49937059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7824 2.7511 -1.8128 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6046 -93.3112 -100.6833 -3.9819 1.1489 9.9834

JOB |

Energies

Energy Value Units
SCF Done: -1085.49937461 Eh
Zero-point correction 0.254351 Eh
Thermal correction to Energy 0.270273 Eh
Thermal correction to Enthalpy 0.271218 Eh
Thermal correction to Gibbs Free Energy 0.208002 Eh
Sum of electronic and zero-point Energies -1085.245024 Eh
Sum of electronic and thermal Energies -1085.229101 Eh
Sum of electronic and thermal Enthalpies -1085.228157 Eh
Sum of electronic and thermal Free Energies -1085.291373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5201 -3.0070 1.4695 3.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6621 -94.2138 -97.5872 -3.5832 4.1681 8.9868

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