GENERAL INFO

Title: 000077583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58704
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: -1465.95796062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 6.3889 -2.3168 6.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4826 -154.9558 -141.3076 0.0272 0.0343 -13.1611

JOB |

Energies

Energy Value Units
SCF Done: -1465.95795982 Eh
Zero-point correction 0.266914 Eh
Thermal correction to Energy 0.289700 Eh
Thermal correction to Enthalpy 0.290644 Eh
Thermal correction to Gibbs Free Energy 0.211621 Eh
Sum of electronic and zero-point Energies -1465.691046 Eh
Sum of electronic and thermal Energies -1465.668260 Eh
Sum of electronic and thermal Enthalpies -1465.667316 Eh
Sum of electronic and thermal Free Energies -1465.746338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -6.3799 -2.3416 6.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4826 -154.2765 -141.4132 0.0076 -0.0084 12.9681

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