GENERAL INFO

Title: 000237920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N2O3S
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: -2114.20568090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2918 -5.0605 1.0225 5.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5712 -139.6931 -137.4542 -18.5853 0.1096 4.9219

JOB |

Energies

Energy Value Units
SCF Done: -2114.20566936 Eh
Zero-point correction 0.181585 Eh
Thermal correction to Energy 0.200263 Eh
Thermal correction to Enthalpy 0.201207 Eh
Thermal correction to Gibbs Free Energy 0.131216 Eh
Sum of electronic and zero-point Energies -2114.024084 Eh
Sum of electronic and thermal Energies -2114.005406 Eh
Sum of electronic and thermal Enthalpies -2114.004462 Eh
Sum of electronic and thermal Free Energies -2114.074453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3829 4.3696 -2.6708 5.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9618 -144.2360 -136.1079 -15.3037 14.0137 2.6700

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