GENERAL INFO

Title: 000245358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2S
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: -782.349836009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 5.6621 -0.0039 5.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7859 -65.2040 -73.2865 -0.0053 0.0002 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -782.349836010 Eh
Zero-point correction 0.144122 Eh
Thermal correction to Energy 0.154693 Eh
Thermal correction to Enthalpy 0.155638 Eh
Thermal correction to Gibbs Free Energy 0.108037 Eh
Sum of electronic and zero-point Energies -782.205714 Eh
Sum of electronic and thermal Energies -782.195143 Eh
Sum of electronic and thermal Enthalpies -782.194198 Eh
Sum of electronic and thermal Free Energies -782.241799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.6621 -0.0005 5.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7859 -64.4089 -73.2864 0.0000 0.0004 0.0095

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