GENERAL INFO

Title: 000274807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O5S
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: -1691.83099191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0879 -2.4367 -3.6624 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2912 -151.3343 -181.9345 9.2130 12.3443 -1.0641

JOB |

Energies

Energy Value Units
SCF Done: -1691.83097118 Eh
Zero-point correction 0.329434 Eh
Thermal correction to Energy 0.354074 Eh
Thermal correction to Enthalpy 0.355018 Eh
Thermal correction to Gibbs Free Energy 0.272535 Eh
Sum of electronic and zero-point Energies -1691.501537 Eh
Sum of electronic and thermal Energies -1691.476898 Eh
Sum of electronic and thermal Enthalpies -1691.475953 Eh
Sum of electronic and thermal Free Energies -1691.558436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7900 -2.3460 -3.2280 4.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5905 -154.6163 -183.6175 9.0678 7.4681 -6.0891

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