GENERAL INFO

Title: 000006638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -972.917241358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4795 3.7628 0.0226 5.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2581 -94.3294 -83.6066 5.8660 0.0645 -0.0519

JOB |

Energies

Energy Value Units
SCF Done: -972.917253329 Eh
Zero-point correction 0.191369 Eh
Thermal correction to Energy 0.205361 Eh
Thermal correction to Enthalpy 0.206306 Eh
Thermal correction to Gibbs Free Energy 0.148071 Eh
Sum of electronic and zero-point Energies -972.725885 Eh
Sum of electronic and thermal Energies -972.711892 Eh
Sum of electronic and thermal Enthalpies -972.710948 Eh
Sum of electronic and thermal Free Energies -972.769182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5599 3.6871 -0.0212 5.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8202 -93.4709 -83.6069 5.3168 -0.0216 0.0731

Report data Creative Commons License
This HTML file Creative Commons License