GENERAL INFO

Title: 000072153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46032
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: -1012.21869900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6437 3.3679 3.0917 4.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2099 -90.9040 -93.9762 13.2479 12.0654 -8.3880

JOB |

Energies

Energy Value Units
SCF Done: -1012.21866102 Eh
Zero-point correction 0.218293 Eh
Thermal correction to Energy 0.234912 Eh
Thermal correction to Enthalpy 0.235856 Eh
Thermal correction to Gibbs Free Energy 0.174264 Eh
Sum of electronic and zero-point Energies -1012.000368 Eh
Sum of electronic and thermal Energies -1011.983749 Eh
Sum of electronic and thermal Enthalpies -1011.982805 Eh
Sum of electronic and thermal Free Energies -1012.044397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5510 3.7553 2.6641 4.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7490 -93.4372 -91.7166 13.3062 9.6017 -8.5213

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