GENERAL INFO

Title: 000069945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49510
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: -817.308298037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2538 3.5258 1.9990 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8241 -60.8987 -61.9127 -4.3404 -1.2968 0.8561

JOB |

Energies

Energy Value Units
SCF Done: -817.308278358 Eh
Zero-point correction 0.115665 Eh
Thermal correction to Energy 0.126906 Eh
Thermal correction to Enthalpy 0.127851 Eh
Thermal correction to Gibbs Free Energy 0.077178 Eh
Sum of electronic and zero-point Energies -817.192613 Eh
Sum of electronic and thermal Energies -817.181372 Eh
Sum of electronic and thermal Enthalpies -817.180428 Eh
Sum of electronic and thermal Free Energies -817.231100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0284 3.6872 -0.5400 4.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4450 -54.5884 -62.2166 5.5301 1.1909 -0.6503

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