GENERAL INFO

Title: 000289709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O3S
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: -1541.36825681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3368 3.2362 1.6775 7.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1912 -149.1873 -168.0695 -6.5328 14.7496 7.2306

JOB |

Energies

Energy Value Units
SCF Done: -1541.36826009 Eh
Zero-point correction 0.317904 Eh
Thermal correction to Energy 0.341523 Eh
Thermal correction to Enthalpy 0.342468 Eh
Thermal correction to Gibbs Free Energy 0.261524 Eh
Sum of electronic and zero-point Energies -1541.050356 Eh
Sum of electronic and thermal Energies -1541.026737 Eh
Sum of electronic and thermal Enthalpies -1541.025792 Eh
Sum of electronic and thermal Free Energies -1541.106736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3935 -3.3319 1.2099 7.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6029 -147.8808 -169.8135 -6.1781 -15.0183 -4.4816

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