GENERAL INFO

Title: 000175670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 O 2 S 1
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: -1636.08568603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0971 -0.1820 -1.1289 8.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5122 -124.1026 -127.9562 0.0117 -7.2035 1.6431

JOB |

Energies

Energy Value Units
SCF Done: -1636.08568793 Eh
Zero-point correction 0.224159 Eh
Thermal correction to Energy 0.243111 Eh
Thermal correction to Enthalpy 0.244055 Eh
Thermal correction to Gibbs Free Energy 0.173983 Eh
Sum of electronic and zero-point Energies -1635.861529 Eh
Sum of electronic and thermal Energies -1635.842577 Eh
Sum of electronic and thermal Enthalpies -1635.841633 Eh
Sum of electronic and thermal Free Energies -1635.911705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1165 -0.3477 0.9352 8.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3924 -124.2600 -128.0021 -2.3955 6.5830 1.5998

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