GENERAL INFO

Title: 000010549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7533
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: -781.454304874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5234 5.1421 2.7154 6.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8040 -62.3104 -59.8277 -2.5302 6.5431 4.7677

JOB |

Energies

Energy Value Units
SCF Done: -781.454303175 Eh
Zero-point correction 0.141264 Eh
Thermal correction to Energy 0.151798 Eh
Thermal correction to Enthalpy 0.152742 Eh
Thermal correction to Gibbs Free Energy 0.104468 Eh
Sum of electronic and zero-point Energies -781.313039 Eh
Sum of electronic and thermal Energies -781.302506 Eh
Sum of electronic and thermal Enthalpies -781.301561 Eh
Sum of electronic and thermal Free Energies -781.349836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8459 -2.2478 5.6322 6.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3644 -61.9391 -56.5787 -7.9289 -3.0382 -0.2269

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