GENERAL INFO

Title: 000277548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O4S2
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: -1900.13117099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0020 -8.9697 8.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5965 -174.3348 -166.1935 -46.1311 -0.0110 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1900.13115958 Eh
Zero-point correction 0.301532 Eh
Thermal correction to Energy 0.326794 Eh
Thermal correction to Enthalpy 0.327738 Eh
Thermal correction to Gibbs Free Energy 0.241240 Eh
Sum of electronic and zero-point Energies -1899.829627 Eh
Sum of electronic and thermal Energies -1899.804366 Eh
Sum of electronic and thermal Enthalpies -1899.803422 Eh
Sum of electronic and thermal Free Energies -1899.889920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0001 -8.9699 8.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4400 -171.4923 -164.6283 -46.2513 -0.0006 0.0007

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