GENERAL INFO

Title: 000290815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28ClNS2
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: -1974.28249267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1432 0.2749 0.7948 1.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7791 -151.0945 -156.0476 -3.6030 5.9170 -3.2635

JOB |

Energies

Energy Value Units
SCF Done: -1974.28244369 Eh
Zero-point correction 0.410073 Eh
Thermal correction to Energy 0.435532 Eh
Thermal correction to Enthalpy 0.436476 Eh
Thermal correction to Gibbs Free Energy 0.350843 Eh
Sum of electronic and zero-point Energies -1973.872371 Eh
Sum of electronic and thermal Energies -1973.846912 Eh
Sum of electronic and thermal Enthalpies -1973.845968 Eh
Sum of electronic and thermal Free Energies -1973.931600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1285 -0.8605 -0.0129 1.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4412 -157.0601 -149.4885 -4.7333 -5.1136 1.1411

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