GENERAL INFO

Title: 000192214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 7 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: -1429.26868391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2350 -0.7227 2.2758 2.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0897 -130.7485 -146.6648 7.3446 -23.3230 8.3236

JOB |

Energies

Energy Value Units
SCF Done: -1429.26869932 Eh
Zero-point correction 0.297660 Eh
Thermal correction to Energy 0.320976 Eh
Thermal correction to Enthalpy 0.321920 Eh
Thermal correction to Gibbs Free Energy 0.239288 Eh
Sum of electronic and zero-point Energies -1428.971039 Eh
Sum of electronic and thermal Energies -1428.947723 Eh
Sum of electronic and thermal Enthalpies -1428.946779 Eh
Sum of electronic and thermal Free Energies -1429.029411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1370 -2.4281 0.1913 2.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3791 -147.0809 -127.4644 27.4554 0.9515 3.8695

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