GENERAL INFO

Title: 000006268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -854.385987718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 -0.5142 0.9080 1.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9802 -60.0377 -62.8369 -3.1807 -7.6989 0.7884

JOB |

Energies

Energy Value Units
SCF Done: -854.385990211 Eh
Zero-point correction 0.100601 Eh
Thermal correction to Energy 0.110751 Eh
Thermal correction to Enthalpy 0.111696 Eh
Thermal correction to Gibbs Free Energy 0.063692 Eh
Sum of electronic and zero-point Energies -854.285389 Eh
Sum of electronic and thermal Energies -854.275239 Eh
Sum of electronic and thermal Enthalpies -854.274295 Eh
Sum of electronic and thermal Free Energies -854.322299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3351 -0.2526 -0.9560 1.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0257 -59.3998 -65.6582 5.5407 -1.9206 1.1043

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