GENERAL INFO

Title: 000277977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4S
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: -1087.29568818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7338 -0.2033 -3.6002 3.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4893 -98.5976 -103.2941 -13.9169 17.5150 2.5744

JOB |

Energies

Energy Value Units
SCF Done: -1087.29570099 Eh
Zero-point correction 0.223442 Eh
Thermal correction to Energy 0.239822 Eh
Thermal correction to Enthalpy 0.240766 Eh
Thermal correction to Gibbs Free Energy 0.174894 Eh
Sum of electronic and zero-point Energies -1087.072259 Eh
Sum of electronic and thermal Energies -1087.055879 Eh
Sum of electronic and thermal Enthalpies -1087.054935 Eh
Sum of electronic and thermal Free Energies -1087.120807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6918 -0.3147 -3.6007 3.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6025 -97.2249 -102.9147 -17.8507 -13.3538 -2.0124

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