GENERAL INFO

Title: 000089674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -969.568311480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6279 1.4450 -1.4154 4.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2291 -81.1214 -81.4113 -1.7664 -7.7351 -2.2010

JOB |

Energies

Energy Value Units
SCF Done: -969.568326906 Eh
Zero-point correction 0.139270 Eh
Thermal correction to Energy 0.151838 Eh
Thermal correction to Enthalpy 0.152783 Eh
Thermal correction to Gibbs Free Energy 0.099924 Eh
Sum of electronic and zero-point Energies -969.429057 Eh
Sum of electronic and thermal Energies -969.416488 Eh
Sum of electronic and thermal Enthalpies -969.415544 Eh
Sum of electronic and thermal Free Energies -969.468403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5206 -1.8206 1.2439 4.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3252 -80.4051 -82.6587 1.2463 7.5030 -1.6010

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