GENERAL INFO

Title: 000050328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1452.58142210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9226 1.3592 0.0337 3.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1776 -98.4537 -115.9543 4.0147 -9.5591 0.1688

JOB |

Energies

Energy Value Units
SCF Done: -1452.58142269 Eh
Zero-point correction 0.221196 Eh
Thermal correction to Energy 0.235789 Eh
Thermal correction to Enthalpy 0.236733 Eh
Thermal correction to Gibbs Free Energy 0.179040 Eh
Sum of electronic and zero-point Energies -1452.360227 Eh
Sum of electronic and thermal Energies -1452.345634 Eh
Sum of electronic and thermal Enthalpies -1452.344690 Eh
Sum of electronic and thermal Free Energies -1452.402383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8757 1.4376 -0.2308 3.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3288 -98.7418 -114.5948 -5.7995 -8.5388 -3.2042

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