GENERAL INFO

Title: 000245731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNS
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: -1453.78376553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3796 2.0786 0.3834 3.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1575 -103.7042 -116.1900 2.4014 -5.3511 -2.5193

JOB |

Energies

Energy Value Units
SCF Done: -1453.78380672 Eh
Zero-point correction 0.240785 Eh
Thermal correction to Energy 0.256693 Eh
Thermal correction to Enthalpy 0.257637 Eh
Thermal correction to Gibbs Free Energy 0.194235 Eh
Sum of electronic and zero-point Energies -1453.543021 Eh
Sum of electronic and thermal Energies -1453.527114 Eh
Sum of electronic and thermal Enthalpies -1453.526170 Eh
Sum of electronic and thermal Free Energies -1453.589572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8064 -1.1526 -0.9622 3.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6205 -108.2632 -113.8464 -2.0474 3.8255 8.2489

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