GENERAL INFO

Title: 000050322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1491.82178922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4892 -0.1026 -0.1976 1.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1683 -118.4063 -116.4076 -3.9102 -5.0963 -6.2276

JOB |

Energies

Energy Value Units
SCF Done: -1491.82164773 Eh
Zero-point correction 0.248666 Eh
Thermal correction to Energy 0.264854 Eh
Thermal correction to Enthalpy 0.265798 Eh
Thermal correction to Gibbs Free Energy 0.203849 Eh
Sum of electronic and zero-point Energies -1491.572982 Eh
Sum of electronic and thermal Energies -1491.556794 Eh
Sum of electronic and thermal Enthalpies -1491.555850 Eh
Sum of electronic and thermal Free Energies -1491.617799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4616 -0.1390 -0.3331 1.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3921 -116.2238 -117.3381 -3.3989 -5.8299 -5.7183

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