GENERAL INFO

Title: 000229210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2N3O3S
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: -2285.84011036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3817 -1.0253 7.0537 7.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9974 -175.5591 -161.9995 32.7602 -7.6929 2.9973

JOB |

Energies

Energy Value Units
SCF Done: -2285.84012105 Eh
Zero-point correction 0.255056 Eh
Thermal correction to Energy 0.279324 Eh
Thermal correction to Enthalpy 0.280269 Eh
Thermal correction to Gibbs Free Energy 0.195756 Eh
Sum of electronic and zero-point Energies -2285.585065 Eh
Sum of electronic and thermal Energies -2285.560797 Eh
Sum of electronic and thermal Enthalpies -2285.559853 Eh
Sum of electronic and thermal Free Energies -2285.644365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6291 0.5534 -6.9832 7.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9434 -172.6014 -162.5037 -33.4180 12.1261 5.7482

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