GENERAL INFO

Title: 000278676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO4S
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: -1521.98435838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0676 -3.7315 3.2527 4.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6151 -166.4130 -143.4194 -18.6824 -1.5884 -0.2733

JOB |

Energies

Energy Value Units
SCF Done: -1521.98441897 Eh
Zero-point correction 0.278222 Eh
Thermal correction to Energy 0.299993 Eh
Thermal correction to Enthalpy 0.300937 Eh
Thermal correction to Gibbs Free Energy 0.224757 Eh
Sum of electronic and zero-point Energies -1521.706197 Eh
Sum of electronic and thermal Energies -1521.684426 Eh
Sum of electronic and thermal Enthalpies -1521.683482 Eh
Sum of electronic and thermal Free Energies -1521.759662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 3.8137 -3.1490 4.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5273 -143.0047 -165.2113 -0.4445 18.4107 5.0689

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