GENERAL INFO

Title: 000078200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3 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: -819.590169743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3964 -1.7689 -2.1360 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7387 -60.1269 -75.4623 -4.1025 -7.1485 3.9722

JOB |

Energies

Energy Value Units
SCF Done: -819.590176951 Eh
Zero-point correction 0.146127 Eh
Thermal correction to Energy 0.158087 Eh
Thermal correction to Enthalpy 0.159031 Eh
Thermal correction to Gibbs Free Energy 0.106058 Eh
Sum of electronic and zero-point Energies -819.444050 Eh
Sum of electronic and thermal Energies -819.432090 Eh
Sum of electronic and thermal Enthalpies -819.431146 Eh
Sum of electronic and thermal Free Energies -819.484119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3368 -2.0958 1.8287 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7051 -74.0944 -61.0515 -9.5917 2.8923 -2.8699

Report data Creative Commons License
This HTML file Creative Commons License