GENERAL INFO

Title: 000269915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O2S
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: -1559.99282532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3366 -0.1816 0.3216 3.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7793 -115.5742 -115.1049 -9.9557 0.5677 -0.1870

JOB |

Energies

Energy Value Units
SCF Done: -1559.99281198 Eh
Zero-point correction 0.213366 Eh
Thermal correction to Energy 0.231111 Eh
Thermal correction to Enthalpy 0.232055 Eh
Thermal correction to Gibbs Free Energy 0.164109 Eh
Sum of electronic and zero-point Energies -1559.779446 Eh
Sum of electronic and thermal Energies -1559.761701 Eh
Sum of electronic and thermal Enthalpies -1559.760757 Eh
Sum of electronic and thermal Free Energies -1559.828703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3322 -0.3740 0.1609 3.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0254 -114.7032 -115.1678 -9.0339 -0.4120 0.2674

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