GENERAL INFO

Title: 000107091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 6 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: -1157.96779763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4262 0.9753 0.1740 6.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1422 -93.6669 -96.5215 -5.8595 -7.8239 -5.2532

JOB |

Energies

Energy Value Units
SCF Done: -1157.96782327 Eh
Zero-point correction 0.152396 Eh
Thermal correction to Energy 0.168437 Eh
Thermal correction to Enthalpy 0.169381 Eh
Thermal correction to Gibbs Free Energy 0.105545 Eh
Sum of electronic and zero-point Energies -1157.815427 Eh
Sum of electronic and thermal Energies -1157.799386 Eh
Sum of electronic and thermal Enthalpies -1157.798442 Eh
Sum of electronic and thermal Free Energies -1157.862278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4780 0.3171 -0.4722 6.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0689 -93.0160 -96.5345 4.9654 -6.6191 4.8509

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