GENERAL INFO

Title: 000154823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 4 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: -1507.15089831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4938 5.2340 0.8456 6.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4364 -157.8049 -163.9432 -25.6632 -9.1743 -4.0863

JOB |

Energies

Energy Value Units
SCF Done: -1507.15092143 Eh
Zero-point correction 0.311434 Eh
Thermal correction to Energy 0.333379 Eh
Thermal correction to Enthalpy 0.334323 Eh
Thermal correction to Gibbs Free Energy 0.259111 Eh
Sum of electronic and zero-point Energies -1506.839488 Eh
Sum of electronic and thermal Energies -1506.817542 Eh
Sum of electronic and thermal Enthalpies -1506.816598 Eh
Sum of electronic and thermal Free Energies -1506.891810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0070 4.7725 -0.6738 6.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2848 -150.7330 -163.5998 23.0592 -8.2334 3.0131

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