GENERAL INFO

Title: 000151848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 9 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: -1771.06883595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3335 0.3545 2.8902 2.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1188 -170.7474 -179.6506 34.1633 -23.5840 -5.2908

JOB |

Energies

Energy Value Units
SCF Done: -1771.06881897 Eh
Zero-point correction 0.354955 Eh
Thermal correction to Energy 0.383795 Eh
Thermal correction to Enthalpy 0.384740 Eh
Thermal correction to Gibbs Free Energy 0.290704 Eh
Sum of electronic and zero-point Energies -1770.713864 Eh
Sum of electronic and thermal Energies -1770.685024 Eh
Sum of electronic and thermal Enthalpies -1770.684079 Eh
Sum of electronic and thermal Free Energies -1770.778115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3778 -2.8705 0.4559 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2256 -179.3963 -172.9903 26.7877 31.5663 5.6567

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