GENERAL INFO

Title: 000277559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O4S2
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: -1976.46153065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2086 0.6161 -0.0718 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0629 -122.4795 -169.5821 22.5631 0.2143 -1.1188

JOB |

Energies

Energy Value Units
SCF Done: -1976.46154176 Eh
Zero-point correction 0.309912 Eh
Thermal correction to Energy 0.337544 Eh
Thermal correction to Enthalpy 0.338488 Eh
Thermal correction to Gibbs Free Energy 0.244596 Eh
Sum of electronic and zero-point Energies -1976.151630 Eh
Sum of electronic and thermal Energies -1976.123998 Eh
Sum of electronic and thermal Enthalpies -1976.123053 Eh
Sum of electronic and thermal Free Energies -1976.216946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0985 1.3543 -0.0344 1.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8985 -174.3687 -168.8030 -0.0051 -6.8795 -0.8454

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