GENERAL INFO

Title: 000071021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1086.08243687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7637 1.1774 1.0205 5.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7221 -94.0785 -101.7440 0.0317 -12.1366 0.1580

JOB |

Energies

Energy Value Units
SCF Done: -1086.08243647 Eh
Zero-point correction 0.199958 Eh
Thermal correction to Energy 0.216310 Eh
Thermal correction to Enthalpy 0.217254 Eh
Thermal correction to Gibbs Free Energy 0.154445 Eh
Sum of electronic and zero-point Energies -1085.882478 Eh
Sum of electronic and thermal Energies -1085.866126 Eh
Sum of electronic and thermal Enthalpies -1085.865182 Eh
Sum of electronic and thermal Free Energies -1085.927991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8028 -1.1329 0.8324 5.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7714 -94.2322 -100.8330 0.2571 12.0167 -0.3101

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