GENERAL INFO

Title: 000074705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -781.442619696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1957 -3.4654 -0.0158 3.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6642 -57.8850 -63.0390 -10.6541 -0.0414 0.0233

JOB |

Energies

Energy Value Units
SCF Done: -781.442621209 Eh
Zero-point correction 0.140672 Eh
Thermal correction to Energy 0.151914 Eh
Thermal correction to Enthalpy 0.152858 Eh
Thermal correction to Gibbs Free Energy 0.102041 Eh
Sum of electronic and zero-point Energies -781.301949 Eh
Sum of electronic and thermal Energies -781.290707 Eh
Sum of electronic and thermal Enthalpies -781.289763 Eh
Sum of electronic and thermal Free Energies -781.340580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1771 3.4718 -0.0052 3.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1549 -57.8686 -63.0390 -9.9936 0.0090 -0.0059

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