GENERAL INFO

Title: 000145647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -903.427832578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1649 0.8512 -1.2585 1.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5442 -94.9379 -90.8294 -3.3266 7.5295 -3.1097

JOB |

Energies

Energy Value Units
SCF Done: -903.427844144 Eh
Zero-point correction 0.269673 Eh
Thermal correction to Energy 0.285454 Eh
Thermal correction to Enthalpy 0.286398 Eh
Thermal correction to Gibbs Free Energy 0.225478 Eh
Sum of electronic and zero-point Energies -903.158171 Eh
Sum of electronic and thermal Energies -903.142390 Eh
Sum of electronic and thermal Enthalpies -903.141446 Eh
Sum of electronic and thermal Free Energies -903.202366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1648 -1.3862 -0.6211 1.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6870 -89.1023 -96.3681 7.8277 1.1501 1.5237

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