GENERAL INFO

Title: 000244461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4S
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: -1168.38963377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.6199 -0.0001 1.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0418 -122.9508 -108.1304 -0.0038 -0.1672 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1168.38963378 Eh
Zero-point correction 0.324941 Eh
Thermal correction to Energy 0.347446 Eh
Thermal correction to Enthalpy 0.348390 Eh
Thermal correction to Gibbs Free Energy 0.264946 Eh
Sum of electronic and zero-point Energies -1168.064693 Eh
Sum of electronic and thermal Energies -1168.042188 Eh
Sum of electronic and thermal Enthalpies -1168.041244 Eh
Sum of electronic and thermal Free Energies -1168.124688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6199 0.0002 1.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0417 -123.1083 -108.1305 -0.0001 0.1552 -0.0003

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