GENERAL INFO

Title: 000255988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3S
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: -898.010533742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7112 -1.7474 2.1688 7.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3122 -74.4631 -76.4374 -2.5287 2.1716 -3.7926

JOB |

Energies

Energy Value Units
SCF Done: -898.010531692 Eh
Zero-point correction 0.202532 Eh
Thermal correction to Energy 0.215680 Eh
Thermal correction to Enthalpy 0.216624 Eh
Thermal correction to Gibbs Free Energy 0.164813 Eh
Sum of electronic and zero-point Energies -897.807999 Eh
Sum of electronic and thermal Energies -897.794852 Eh
Sum of electronic and thermal Enthalpies -897.793908 Eh
Sum of electronic and thermal Free Energies -897.845718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6644 -1.5225 2.4637 7.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4733 -75.0826 -75.9300 -2.1643 2.3235 -3.8555

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