GENERAL INFO

Title: 000271892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2S
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: -1054.91791516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9960 -1.5324 -0.2771 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9406 -101.1494 -99.3487 -9.1948 6.2297 2.1295

JOB |

Energies

Energy Value Units
SCF Done: -1054.91788699 Eh
Zero-point correction 0.301727 Eh
Thermal correction to Energy 0.320310 Eh
Thermal correction to Enthalpy 0.321254 Eh
Thermal correction to Gibbs Free Energy 0.250031 Eh
Sum of electronic and zero-point Energies -1054.616160 Eh
Sum of electronic and thermal Energies -1054.597577 Eh
Sum of electronic and thermal Enthalpies -1054.596633 Eh
Sum of electronic and thermal Free Energies -1054.667856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8025 1.3407 1.1659 2.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5418 -100.8661 -104.5432 1.2047 -7.1168 5.6116

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