GENERAL INFO

Title: 000072194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 5 O 2
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: -1271.42541239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 0.7345 -0.3489 1.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4999 -110.0457 -111.0108 24.6985 -8.4929 3.0106

JOB |

Energies

Energy Value Units
SCF Done: -1271.42536743 Eh
Zero-point correction 0.226522 Eh
Thermal correction to Energy 0.241511 Eh
Thermal correction to Enthalpy 0.242455 Eh
Thermal correction to Gibbs Free Energy 0.183790 Eh
Sum of electronic and zero-point Energies -1271.198845 Eh
Sum of electronic and thermal Energies -1271.183857 Eh
Sum of electronic and thermal Enthalpies -1271.182913 Eh
Sum of electronic and thermal Free Energies -1271.241577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0645 0.6700 0.0376 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0625 -104.9640 -109.2276 23.4950 2.6529 0.0875

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