GENERAL INFO

Title: 000073165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 3 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: -856.333217869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6505 0.5858 -0.1372 6.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7267 -54.5815 -74.3609 -0.2222 0.1051 -0.0514

JOB |

Energies

Energy Value Units
SCF Done: -856.333221669 Eh
Zero-point correction 0.128946 Eh
Thermal correction to Energy 0.140420 Eh
Thermal correction to Enthalpy 0.141364 Eh
Thermal correction to Gibbs Free Energy 0.090772 Eh
Sum of electronic and zero-point Energies -856.204275 Eh
Sum of electronic and thermal Energies -856.192801 Eh
Sum of electronic and thermal Enthalpies -856.191857 Eh
Sum of electronic and thermal Free Energies -856.242450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2760 2.2809 -0.0691 6.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8931 -55.8771 -74.3566 -4.2260 0.0566 -0.0793

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