GENERAL INFO

Title: 000232699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4S
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: -1089.90144581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6102 0.6417 -1.0025 1.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5673 -106.4122 -102.3970 -5.8059 5.9988 -2.3376

JOB |

Energies

Energy Value Units
SCF Done: -1089.90144291 Eh
Zero-point correction 0.270173 Eh
Thermal correction to Energy 0.289051 Eh
Thermal correction to Enthalpy 0.289995 Eh
Thermal correction to Gibbs Free Energy 0.216062 Eh
Sum of electronic and zero-point Energies -1089.631270 Eh
Sum of electronic and thermal Energies -1089.612392 Eh
Sum of electronic and thermal Enthalpies -1089.611447 Eh
Sum of electronic and thermal Free Energies -1089.685381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6142 -0.5993 -1.0262 1.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6194 -106.4253 -102.1845 -5.4086 -6.3301 2.3310

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