GENERAL INFO

Title: 000000110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -890.162046672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 0.1992 0.4021 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9565 -63.1282 -66.6254 -0.8371 5.5477 4.2894

JOB |

Energies

Energy Value Units
SCF Done: -890.162039333 Eh
Zero-point correction 0.075177 Eh
Thermal correction to Energy 0.085885 Eh
Thermal correction to Enthalpy 0.086830 Eh
Thermal correction to Gibbs Free Energy 0.036090 Eh
Sum of electronic and zero-point Energies -890.086862 Eh
Sum of electronic and thermal Energies -890.076154 Eh
Sum of electronic and thermal Enthalpies -890.075210 Eh
Sum of electronic and thermal Free Energies -890.125950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2731 0.4926 0.1030 1.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8092 -66.0073 -62.2642 -7.9150 2.6710 3.2485

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