GENERAL INFO

Title: 000262717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6O5S
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: -967.588423286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3046 -1.7365 -0.5348 2.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2683 -61.2106 -75.8443 3.3994 -10.3887 -6.4472

JOB |

Energies

Energy Value Units
SCF Done: -967.588439224 Eh
Zero-point correction 0.110568 Eh
Thermal correction to Energy 0.123161 Eh
Thermal correction to Enthalpy 0.124105 Eh
Thermal correction to Gibbs Free Energy 0.068350 Eh
Sum of electronic and zero-point Energies -967.477871 Eh
Sum of electronic and thermal Energies -967.465278 Eh
Sum of electronic and thermal Enthalpies -967.464334 Eh
Sum of electronic and thermal Free Energies -967.520089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8047 1.1760 0.6024 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8652 -65.0227 -78.1767 -1.7875 9.6576 -3.6825

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