GENERAL INFO

Title: 000081327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 4 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: -817.319179949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2325 -1.1729 1.3317 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8803 -56.9997 -57.3091 -2.7128 4.3694 -4.2667

JOB |

Energies

Energy Value Units
SCF Done: -817.319195560 Eh
Zero-point correction 0.114844 Eh
Thermal correction to Energy 0.125171 Eh
Thermal correction to Enthalpy 0.126115 Eh
Thermal correction to Gibbs Free Energy 0.078346 Eh
Sum of electronic and zero-point Energies -817.204351 Eh
Sum of electronic and thermal Energies -817.194025 Eh
Sum of electronic and thermal Enthalpies -817.193081 Eh
Sum of electronic and thermal Free Energies -817.240849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2157 1.4552 -1.0833 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3925 -55.3017 -59.1189 3.1554 -3.8320 -3.7724

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