GENERAL INFO

Title: 000286891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3S
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: -1203.65857299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5441 -0.0501 -3.6435 4.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0730 -111.1912 -132.4904 0.5774 3.6140 -5.1564

JOB |

Energies

Energy Value Units
SCF Done: -1203.65847672 Eh
Zero-point correction 0.268371 Eh
Thermal correction to Energy 0.287114 Eh
Thermal correction to Enthalpy 0.288058 Eh
Thermal correction to Gibbs Free Energy 0.218288 Eh
Sum of electronic and zero-point Energies -1203.390106 Eh
Sum of electronic and thermal Energies -1203.371363 Eh
Sum of electronic and thermal Enthalpies -1203.370419 Eh
Sum of electronic and thermal Free Energies -1203.440189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5536 -1.1134 -3.4618 4.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2429 -109.9747 -132.7301 -0.8675 -3.5914 -1.7923

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