GENERAL INFO

Title: 000112025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 5 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: -892.466120748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 -3.0272 0.1379 3.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9726 -64.9160 -64.6734 5.8646 -12.0126 3.1311

JOB |

Energies

Energy Value Units
SCF Done: -892.466095726 Eh
Zero-point correction 0.120247 Eh
Thermal correction to Energy 0.131888 Eh
Thermal correction to Enthalpy 0.132832 Eh
Thermal correction to Gibbs Free Energy 0.082177 Eh
Sum of electronic and zero-point Energies -892.345849 Eh
Sum of electronic and thermal Energies -892.334208 Eh
Sum of electronic and thermal Enthalpies -892.333264 Eh
Sum of electronic and thermal Free Energies -892.383919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7860 -2.8729 0.7332 3.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0916 -65.4141 -62.2052 -9.5677 -9.8834 -1.0792

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