GENERAL INFO

Title: 000220264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2S
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: -976.302818429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0954 0.1119 5.8035 6.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4279 -92.4331 -101.5076 0.1996 11.0618 -0.1856

JOB |

Energies

Energy Value Units
SCF Done: -976.302803611 Eh
Zero-point correction 0.242154 Eh
Thermal correction to Energy 0.257733 Eh
Thermal correction to Enthalpy 0.258677 Eh
Thermal correction to Gibbs Free Energy 0.199555 Eh
Sum of electronic and zero-point Energies -976.060650 Eh
Sum of electronic and thermal Energies -976.045071 Eh
Sum of electronic and thermal Enthalpies -976.044126 Eh
Sum of electronic and thermal Free Energies -976.103249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9703 -0.0161 5.8695 6.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9434 -92.4293 -101.9385 0.0392 -9.5189 0.0256

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