GENERAL INFO

Title: 000187646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1124.32574863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4372 2.4432 -1.0195 3.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0837 -105.0079 -101.9986 -3.5610 -15.3557 -3.7381

JOB |

Energies

Energy Value Units
SCF Done: -1124.32582046 Eh
Zero-point correction 0.209774 Eh
Thermal correction to Energy 0.225981 Eh
Thermal correction to Enthalpy 0.226925 Eh
Thermal correction to Gibbs Free Energy 0.164011 Eh
Sum of electronic and zero-point Energies -1124.116046 Eh
Sum of electronic and thermal Energies -1124.099839 Eh
Sum of electronic and thermal Enthalpies -1124.098895 Eh
Sum of electronic and thermal Free Energies -1124.161809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9014 -1.4622 -1.5464 3.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7181 -109.0010 -100.0858 -5.6545 12.8421 6.1803

Report data Creative Commons License
This HTML file Creative Commons License