GENERAL INFO

Title: 000069035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3 S 1
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: -1012.16855679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9248 4.1999 0.0207 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4571 -102.3665 -89.9562 1.7039 0.0341 -0.0557

JOB |

Energies

Energy Value Units
SCF Done: -1012.16855071 Eh
Zero-point correction 0.219372 Eh
Thermal correction to Energy 0.234778 Eh
Thermal correction to Enthalpy 0.235723 Eh
Thermal correction to Gibbs Free Energy 0.173511 Eh
Sum of electronic and zero-point Energies -1011.949179 Eh
Sum of electronic and thermal Energies -1011.933772 Eh
Sum of electronic and thermal Enthalpies -1011.932828 Eh
Sum of electronic and thermal Free Energies -1011.995040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9642 -4.1722 -0.0079 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2357 -101.4632 -89.9561 0.8410 -0.0124 -0.0324

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