GENERAL INFO

Title: 000085181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54433
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: -817.329599382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1881 -2.6938 1.1580 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0370 -58.9201 -59.2350 3.7521 4.1369 2.4477

JOB |

Energies

Energy Value Units
SCF Done: -817.329616267 Eh
Zero-point correction 0.116994 Eh
Thermal correction to Energy 0.127808 Eh
Thermal correction to Enthalpy 0.128752 Eh
Thermal correction to Gibbs Free Energy 0.079450 Eh
Sum of electronic and zero-point Energies -817.212623 Eh
Sum of electronic and thermal Energies -817.201808 Eh
Sum of electronic and thermal Enthalpies -817.200864 Eh
Sum of electronic and thermal Free Energies -817.250166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2111 2.6077 -1.3204 3.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6165 -58.9618 -60.2517 -4.0667 -4.0351 1.6471

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