GENERAL INFO

Title: 000277965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2S
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: -1207.03254809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9748 0.0429 -5.3136 5.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4582 -120.5661 -141.5502 0.0356 -5.4355 0.1340

JOB |

Energies

Energy Value Units
SCF Done: -1207.03255044 Eh
Zero-point correction 0.321260 Eh
Thermal correction to Energy 0.341223 Eh
Thermal correction to Enthalpy 0.342167 Eh
Thermal correction to Gibbs Free Energy 0.271086 Eh
Sum of electronic and zero-point Energies -1206.711290 Eh
Sum of electronic and thermal Energies -1206.691328 Eh
Sum of electronic and thermal Enthalpies -1206.690384 Eh
Sum of electronic and thermal Free Energies -1206.761464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0094 -0.0366 -5.3006 5.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5731 -120.5656 -140.8434 0.0200 5.0004 -0.0992

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