GENERAL INFO

Title: 000021316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 1 N 7
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: -1036.56638914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3190 -3.0276 0.2135 5.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9497 -86.3516 -80.5871 5.1394 -0.1898 1.6032

JOB |

Energies

Energy Value Units
SCF Done: -1036.56639525 Eh
Zero-point correction 0.126742 Eh
Thermal correction to Energy 0.139410 Eh
Thermal correction to Enthalpy 0.140354 Eh
Thermal correction to Gibbs Free Energy 0.086752 Eh
Sum of electronic and zero-point Energies -1036.439653 Eh
Sum of electronic and thermal Energies -1036.426986 Eh
Sum of electronic and thermal Enthalpies -1036.426042 Eh
Sum of electronic and thermal Free Energies -1036.479644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9143 -1.9273 0.0010 5.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1340 -87.4001 -80.2874 -3.1684 0.0055 -0.0048

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