GENERAL INFO

Title: 000248651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O4S
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: -856.581852956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3394 -3.9652 -0.9742 4.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4970 -64.7821 -67.0201 -9.7560 8.1468 -1.1084

JOB |

Energies

Energy Value Units
SCF Done: -856.581845954 Eh
Zero-point correction 0.144940 Eh
Thermal correction to Energy 0.157168 Eh
Thermal correction to Enthalpy 0.158112 Eh
Thermal correction to Gibbs Free Energy 0.104457 Eh
Sum of electronic and zero-point Energies -856.436906 Eh
Sum of electronic and thermal Energies -856.424678 Eh
Sum of electronic and thermal Enthalpies -856.423734 Eh
Sum of electronic and thermal Free Energies -856.477389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1609 -2.8292 -3.0771 4.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4871 -62.9465 -66.7379 -12.4810 1.2752 0.9709

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