GENERAL INFO

Title: 000148757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -933.662059805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 0.0007 -3.1943 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5903 -78.7163 -76.6845 0.0030 -13.3325 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -933.662061126 Eh
Zero-point correction 0.164391 Eh
Thermal correction to Energy 0.177401 Eh
Thermal correction to Enthalpy 0.178345 Eh
Thermal correction to Gibbs Free Energy 0.119917 Eh
Sum of electronic and zero-point Energies -933.497670 Eh
Sum of electronic and thermal Energies -933.484660 Eh
Sum of electronic and thermal Enthalpies -933.483716 Eh
Sum of electronic and thermal Free Energies -933.542144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4905 0.0002 3.2059 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2604 -78.7162 -76.8533 -0.0012 -11.9291 0.0007

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