GENERAL INFO

Title: 000116408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1263.46782108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 -1.6956 -0.1166 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6534 -89.9619 -84.9542 -6.9394 -4.7159 -0.8434

JOB |

Energies

Energy Value Units
SCF Done: -1263.46777345 Eh
Zero-point correction 0.211685 Eh
Thermal correction to Energy 0.225364 Eh
Thermal correction to Enthalpy 0.226309 Eh
Thermal correction to Gibbs Free Energy 0.168348 Eh
Sum of electronic and zero-point Energies -1263.256089 Eh
Sum of electronic and thermal Energies -1263.242409 Eh
Sum of electronic and thermal Enthalpies -1263.241465 Eh
Sum of electronic and thermal Free Energies -1263.299425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8614 1.6093 -0.0587 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2590 -88.7081 -84.1423 -5.5453 3.9377 0.4927

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