GENERAL INFO

Title: 000188284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 3 S 1
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: -857.683102567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8431 1.2672 1.4931 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7623 -68.7237 -65.5669 6.9336 -3.8010 -2.4134

JOB |

Energies

Energy Value Units
SCF Done: -857.683128421 Eh
Zero-point correction 0.155930 Eh
Thermal correction to Energy 0.166663 Eh
Thermal correction to Enthalpy 0.167607 Eh
Thermal correction to Gibbs Free Energy 0.119712 Eh
Sum of electronic and zero-point Energies -857.527198 Eh
Sum of electronic and thermal Energies -857.516466 Eh
Sum of electronic and thermal Enthalpies -857.515522 Eh
Sum of electronic and thermal Free Energies -857.563416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9903 1.3984 -1.0118 3.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5583 -70.0533 -64.1438 -6.6770 -4.0897 1.8174

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