GENERAL INFO

Title: 000282657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO4S
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: -1524.50136205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5030 -6.0017 0.7712 7.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8426 -163.3028 -153.7560 19.7770 3.3979 1.7122

JOB |

Energies

Energy Value Units
SCF Done: -1524.50137322 Eh
Zero-point correction 0.321214 Eh
Thermal correction to Energy 0.345913 Eh
Thermal correction to Enthalpy 0.346858 Eh
Thermal correction to Gibbs Free Energy 0.263691 Eh
Sum of electronic and zero-point Energies -1524.180160 Eh
Sum of electronic and thermal Energies -1524.155460 Eh
Sum of electronic and thermal Enthalpies -1524.154516 Eh
Sum of electronic and thermal Free Energies -1524.237683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7936 5.7597 -0.8589 7.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4831 -159.7966 -153.7840 -20.4888 -3.0254 1.9589

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