GENERAL INFO

Title: 000102941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 2 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: -820.593330428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 0.3958 1.5716 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5183 -71.7381 -67.1108 10.6308 -5.4093 1.0946

JOB |

Energies

Energy Value Units
SCF Done: -820.593301358 Eh
Zero-point correction 0.155559 Eh
Thermal correction to Energy 0.166893 Eh
Thermal correction to Enthalpy 0.167837 Eh
Thermal correction to Gibbs Free Energy 0.116124 Eh
Sum of electronic and zero-point Energies -820.437742 Eh
Sum of electronic and thermal Energies -820.426408 Eh
Sum of electronic and thermal Enthalpies -820.425464 Eh
Sum of electronic and thermal Free Energies -820.477178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3072 0.0703 1.6212 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5570 -70.2267 -66.8626 12.4672 -2.8709 -0.4532

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