GENERAL INFO

Title: 000002811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 2 O 1 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: -1660.31063487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0686 5.3640 0.4733 5.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6340 -145.7305 -132.5704 5.6742 -4.6303 0.1408

JOB |

Energies

Energy Value Units
SCF Done: -1660.31057676 Eh
Zero-point correction 0.272666 Eh
Thermal correction to Energy 0.292435 Eh
Thermal correction to Enthalpy 0.293379 Eh
Thermal correction to Gibbs Free Energy 0.223384 Eh
Sum of electronic and zero-point Energies -1660.037910 Eh
Sum of electronic and thermal Energies -1660.018142 Eh
Sum of electronic and thermal Enthalpies -1660.017198 Eh
Sum of electronic and thermal Free Energies -1660.087192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4521 5.1883 -1.7358 5.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1577 -148.6364 -133.1093 -2.5711 -3.7164 2.5721

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