GENERAL INFO

Title: 000213240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O4S
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: -894.675984748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4441 2.4074 -4.8805 5.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7430 -67.9719 -64.4357 -0.1515 -0.0646 7.3555

JOB |

Energies

Energy Value Units
SCF Done: -894.675963899 Eh
Zero-point correction 0.148758 Eh
Thermal correction to Energy 0.161809 Eh
Thermal correction to Enthalpy 0.162753 Eh
Thermal correction to Gibbs Free Energy 0.109747 Eh
Sum of electronic and zero-point Energies -894.527205 Eh
Sum of electronic and thermal Energies -894.514155 Eh
Sum of electronic and thermal Enthalpies -894.513211 Eh
Sum of electronic and thermal Free Energies -894.566217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9489 -2.2448 5.1722 5.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4797 -60.2120 -73.2343 4.3023 -0.2804 -1.8477

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