GENERAL INFO

Title: 000153308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 6 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: -1466.04666304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1942 2.0649 -4.2816 4.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6450 -137.7029 -140.9516 -1.1939 7.2189 0.1538

JOB |

Energies

Energy Value Units
SCF Done: -1466.04665617 Eh
Zero-point correction 0.269887 Eh
Thermal correction to Energy 0.290859 Eh
Thermal correction to Enthalpy 0.291803 Eh
Thermal correction to Gibbs Free Energy 0.218546 Eh
Sum of electronic and zero-point Energies -1465.776769 Eh
Sum of electronic and thermal Energies -1465.755797 Eh
Sum of electronic and thermal Enthalpies -1465.754853 Eh
Sum of electronic and thermal Free Energies -1465.828110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0326 2.3660 4.1661 4.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6547 -137.4507 -141.1200 1.4379 7.4162 -0.2481

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