GENERAL INFO

Title: 000262601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4S
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: -1050.63019278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4590 1.7739 -0.0257 1.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5619 -104.0759 -89.1918 -10.5162 -0.0317 -0.0701

JOB |

Energies

Energy Value Units
SCF Done: -1050.63019106 Eh
Zero-point correction 0.240830 Eh
Thermal correction to Energy 0.258089 Eh
Thermal correction to Enthalpy 0.259033 Eh
Thermal correction to Gibbs Free Energy 0.191074 Eh
Sum of electronic and zero-point Energies -1050.389361 Eh
Sum of electronic and thermal Energies -1050.372102 Eh
Sum of electronic and thermal Enthalpies -1050.371158 Eh
Sum of electronic and thermal Free Energies -1050.439117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4472 1.7769 0.0293 1.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3890 -104.0258 -89.1917 10.0992 -0.0032 0.0379

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