GENERAL INFO

Title: 000212707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20OS
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: -903.688253314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3890 0.8240 -1.1241 1.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8372 -88.9811 -92.3138 -0.9819 6.3935 -0.6066

JOB |

Energies

Energy Value Units
SCF Done: -903.688181758 Eh
Zero-point correction 0.288623 Eh
Thermal correction to Energy 0.302866 Eh
Thermal correction to Enthalpy 0.303810 Eh
Thermal correction to Gibbs Free Energy 0.249109 Eh
Sum of electronic and zero-point Energies -903.399558 Eh
Sum of electronic and thermal Energies -903.385316 Eh
Sum of electronic and thermal Enthalpies -903.384372 Eh
Sum of electronic and thermal Free Energies -903.439073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3097 0.8672 1.1165 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9068 -88.8834 -91.1850 1.0657 6.9037 0.6704

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