GENERAL INFO

Title: 000021220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 7 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: -1079.65737083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3711 -0.2967 4.0072 4.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0073 -76.7912 -80.3358 -3.9158 1.8224 0.2208

JOB |

Energies

Energy Value Units
SCF Done: -1079.65738404 Eh
Zero-point correction 0.111097 Eh
Thermal correction to Energy 0.125137 Eh
Thermal correction to Enthalpy 0.126081 Eh
Thermal correction to Gibbs Free Energy 0.068119 Eh
Sum of electronic and zero-point Energies -1079.546287 Eh
Sum of electronic and thermal Energies -1079.532247 Eh
Sum of electronic and thermal Enthalpies -1079.531303 Eh
Sum of electronic and thermal Free Energies -1079.589265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6368 1.9662 3.7088 4.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2601 -75.7866 -80.3294 -4.7065 -0.8962 -0.5598

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