GENERAL INFO

Title: 000255991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O4S
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: -1122.97049217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7079 6.3176 -2.5852 7.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2009 -99.0357 -113.1759 12.4429 5.6064 1.7212

JOB |

Energies

Energy Value Units
SCF Done: -1122.97048170 Eh
Zero-point correction 0.184188 Eh
Thermal correction to Energy 0.200426 Eh
Thermal correction to Enthalpy 0.201370 Eh
Thermal correction to Gibbs Free Energy 0.139448 Eh
Sum of electronic and zero-point Energies -1122.786294 Eh
Sum of electronic and thermal Energies -1122.770056 Eh
Sum of electronic and thermal Enthalpies -1122.769112 Eh
Sum of electronic and thermal Free Energies -1122.831033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8661 6.5575 -1.5477 7.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3373 -96.4767 -112.4983 10.8536 7.0240 3.2089

Report data Creative Commons License
This HTML file Creative Commons License