GENERAL INFO

Title: 000193933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 2 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: -1131.07301776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9502 -0.5703 -0.6518 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8881 -110.4617 -115.1838 2.2086 -4.8771 6.2360

JOB |

Energies

Energy Value Units
SCF Done: -1131.07277465 Eh
Zero-point correction 0.316641 Eh
Thermal correction to Energy 0.334478 Eh
Thermal correction to Enthalpy 0.335423 Eh
Thermal correction to Gibbs Free Energy 0.269210 Eh
Sum of electronic and zero-point Energies -1130.756133 Eh
Sum of electronic and thermal Energies -1130.738296 Eh
Sum of electronic and thermal Enthalpies -1130.737352 Eh
Sum of electronic and thermal Free Energies -1130.803564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0262 -0.2865 0.6064 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7615 -109.9754 -115.2907 -2.6378 -5.3862 -5.6379

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