GENERAL INFO

Title: 000018330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13591
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: -781.519007651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7512 0.4683 6.8161 7.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9254 -55.5109 -57.0950 -4.3732 -0.6680 -2.9160

JOB |

Energies

Energy Value Units
SCF Done: -781.518944050 Eh
Zero-point correction 0.142261 Eh
Thermal correction to Energy 0.152476 Eh
Thermal correction to Enthalpy 0.153420 Eh
Thermal correction to Gibbs Free Energy 0.106124 Eh
Sum of electronic and zero-point Energies -781.376683 Eh
Sum of electronic and thermal Energies -781.366468 Eh
Sum of electronic and thermal Enthalpies -781.365524 Eh
Sum of electronic and thermal Free Energies -781.412820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6573 -6.8165 0.8506 7.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2926 -57.5698 -54.4815 1.0435 -4.5839 0.9043

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