GENERAL INFO

Title: 000154708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 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: -1694.85666034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1223 -5.9755 -2.9106 7.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1596 -156.1368 -125.4377 16.5529 1.3164 -6.4340

JOB |

Energies

Energy Value Units
SCF Done: -1694.85662107 Eh
Zero-point correction 0.225181 Eh
Thermal correction to Energy 0.243588 Eh
Thermal correction to Enthalpy 0.244532 Eh
Thermal correction to Gibbs Free Energy 0.176526 Eh
Sum of electronic and zero-point Energies -1694.631440 Eh
Sum of electronic and thermal Energies -1694.613033 Eh
Sum of electronic and thermal Enthalpies -1694.612089 Eh
Sum of electronic and thermal Free Energies -1694.680095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1142 6.3976 3.2481 7.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0952 -144.1789 -129.2035 -23.3430 -6.0293 -12.1777

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