GENERAL INFO

Title: 000169328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 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: -1579.59866281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2571 -1.7959 -1.5288 4.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1231 -149.7846 -176.2262 6.1300 9.7163 -12.5656

JOB |

Energies

Energy Value Units
SCF Done: -1579.59865879 Eh
Zero-point correction 0.333394 Eh
Thermal correction to Energy 0.359529 Eh
Thermal correction to Enthalpy 0.360474 Eh
Thermal correction to Gibbs Free Energy 0.273457 Eh
Sum of electronic and zero-point Energies -1579.265265 Eh
Sum of electronic and thermal Energies -1579.239129 Eh
Sum of electronic and thermal Enthalpies -1579.238185 Eh
Sum of electronic and thermal Free Energies -1579.325202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2695 1.7729 -1.5291 4.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0985 -149.8537 -175.8467 6.0932 -9.6424 12.5335

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