GENERAL INFO

Title: 000298569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3S
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: -1279.76703104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0581 2.1774 2.4091 5.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5126 -118.0749 -145.0127 -8.8441 6.6025 -8.7409

JOB |

Energies

Energy Value Units
SCF Done: -1279.76712926 Eh
Zero-point correction 0.284471 Eh
Thermal correction to Energy 0.303795 Eh
Thermal correction to Enthalpy 0.304739 Eh
Thermal correction to Gibbs Free Energy 0.236326 Eh
Sum of electronic and zero-point Energies -1279.482658 Eh
Sum of electronic and thermal Energies -1279.463335 Eh
Sum of electronic and thermal Enthalpies -1279.462390 Eh
Sum of electronic and thermal Free Energies -1279.530803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2943 -1.9033 -2.2253 5.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7136 -115.8453 -145.8943 8.9371 -4.1923 -6.3685

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