GENERAL INFO

Title: 000220315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O3S
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: -781.559415960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6229 1.1549 -0.8146 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4092 -57.7616 -63.2362 -5.2896 3.7517 -6.9526

JOB |

Energies

Energy Value Units
SCF Done: -781.559429274 Eh
Zero-point correction 0.144040 Eh
Thermal correction to Energy 0.153670 Eh
Thermal correction to Enthalpy 0.154614 Eh
Thermal correction to Gibbs Free Energy 0.109574 Eh
Sum of electronic and zero-point Energies -781.415389 Eh
Sum of electronic and thermal Energies -781.405760 Eh
Sum of electronic and thermal Enthalpies -781.404815 Eh
Sum of electronic and thermal Free Energies -781.449855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3486 0.2357 1.6603 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4474 -67.9446 -55.3293 0.7431 5.3795 0.9378

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