GENERAL INFO

Title: 000199289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 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: -1646.41714243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1274 0.2117 0.3158 2.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2427 -142.3579 -145.6293 2.7009 6.4747 -1.3086

JOB |

Energies

Energy Value Units
SCF Done: -1646.41711062 Eh
Zero-point correction 0.316333 Eh
Thermal correction to Energy 0.335674 Eh
Thermal correction to Enthalpy 0.336618 Eh
Thermal correction to Gibbs Free Energy 0.268018 Eh
Sum of electronic and zero-point Energies -1646.100777 Eh
Sum of electronic and thermal Energies -1646.081436 Eh
Sum of electronic and thermal Enthalpies -1646.080492 Eh
Sum of electronic and thermal Free Energies -1646.149092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1567 -0.1425 -0.0275 2.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4184 -142.1097 -143.7818 -2.4611 -7.2059 -0.6486

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