GENERAL INFO

Title: 000198163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 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: -1674.62450909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8812 -3.0814 3.3428 9.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6021 -140.8447 -162.2142 -12.2652 -4.8528 3.4183

JOB |

Energies

Energy Value Units
SCF Done: -1674.62443510 Eh
Zero-point correction 0.325330 Eh
Thermal correction to Energy 0.351822 Eh
Thermal correction to Enthalpy 0.352766 Eh
Thermal correction to Gibbs Free Energy 0.263288 Eh
Sum of electronic and zero-point Energies -1674.299105 Eh
Sum of electronic and thermal Energies -1674.272613 Eh
Sum of electronic and thermal Enthalpies -1674.271669 Eh
Sum of electronic and thermal Free Energies -1674.361147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6783 2.8772 3.9918 9.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4774 -140.4552 -161.9334 -12.4120 3.2271 -1.2119

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