GENERAL INFO

Title: 000013878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -928.489949454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3693 4.3557 0.0087 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5783 -70.2320 -72.8847 -9.2997 0.0353 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -928.489951297 Eh
Zero-point correction 0.142832 Eh
Thermal correction to Energy 0.153817 Eh
Thermal correction to Enthalpy 0.154761 Eh
Thermal correction to Gibbs Free Energy 0.104151 Eh
Sum of electronic and zero-point Energies -928.347120 Eh
Sum of electronic and thermal Energies -928.336135 Eh
Sum of electronic and thermal Enthalpies -928.335190 Eh
Sum of electronic and thermal Free Energies -928.385800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0716 3.8917 -0.0070 4.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2928 -64.8925 -72.8844 9.6623 0.0484 -0.0060

Report data Creative Commons License
This HTML file Creative Commons License