GENERAL INFO

Title: 000057426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 5 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: -1544.20334241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1210 4.1049 -0.5164 5.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5437 -151.7275 -160.5792 -29.4420 4.7710 1.1180

JOB |

Energies

Energy Value Units
SCF Done: -1544.20333413 Eh
Zero-point correction 0.310628 Eh
Thermal correction to Energy 0.333809 Eh
Thermal correction to Enthalpy 0.334753 Eh
Thermal correction to Gibbs Free Energy 0.257165 Eh
Sum of electronic and zero-point Energies -1543.892706 Eh
Sum of electronic and thermal Energies -1543.869525 Eh
Sum of electronic and thermal Enthalpies -1543.868581 Eh
Sum of electronic and thermal Free Energies -1543.946169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2531 2.4904 -0.5511 5.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4066 -135.6163 -160.7543 -13.0488 4.7025 0.4650

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