GENERAL INFO

Title: 000269611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3S
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: -1010.98759162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7660 -0.9756 2.8877 3.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1876 -87.7553 -99.0406 -8.2447 8.9553 1.2797

JOB |

Energies

Energy Value Units
SCF Done: -1010.98755997 Eh
Zero-point correction 0.198429 Eh
Thermal correction to Energy 0.212863 Eh
Thermal correction to Enthalpy 0.213807 Eh
Thermal correction to Gibbs Free Energy 0.154914 Eh
Sum of electronic and zero-point Energies -1010.789131 Eh
Sum of electronic and thermal Energies -1010.774697 Eh
Sum of electronic and thermal Enthalpies -1010.773753 Eh
Sum of electronic and thermal Free Energies -1010.832646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9371 0.2710 -2.9293 3.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5945 -89.5139 -96.0997 0.5717 12.3344 2.0008

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