GENERAL INFO

Title: 000141544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -978.365090313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3776 0.0023 -1.8815 1.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7104 -92.1373 -110.7359 0.0248 8.9706 -0.0611

JOB |

Energies

Energy Value Units
SCF Done: -978.365087443 Eh
Zero-point correction 0.262747 Eh
Thermal correction to Energy 0.277141 Eh
Thermal correction to Enthalpy 0.278085 Eh
Thermal correction to Gibbs Free Energy 0.217534 Eh
Sum of electronic and zero-point Energies -978.102341 Eh
Sum of electronic and thermal Energies -978.087947 Eh
Sum of electronic and thermal Enthalpies -978.087002 Eh
Sum of electronic and thermal Free Energies -978.147553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3695 0.0201 -1.8830 1.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8729 -92.1377 -110.3264 -0.0582 8.8734 0.1065

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