GENERAL INFO

Title: 000218692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN3OS
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: -1675.20458772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2989 0.0167 0.7157 8.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0382 -138.2390 -133.8866 1.9103 8.4214 -2.9154

JOB |

Energies

Energy Value Units
SCF Done: -1675.20457192 Eh
Zero-point correction 0.241412 Eh
Thermal correction to Energy 0.259419 Eh
Thermal correction to Enthalpy 0.260363 Eh
Thermal correction to Gibbs Free Energy 0.192673 Eh
Sum of electronic and zero-point Energies -1674.963160 Eh
Sum of electronic and thermal Energies -1674.945153 Eh
Sum of electronic and thermal Enthalpies -1674.944209 Eh
Sum of electronic and thermal Free Energies -1675.011899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1620 -1.6376 -0.2595 8.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4522 -136.1729 -136.8653 -0.9780 -8.3728 -1.7825

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