GENERAL INFO

Title: 000275488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191962
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: -1976.66500118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.7791 -0.0013 5.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6453 -184.2287 -177.2270 0.0030 18.2855 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1976.66499895 Eh
Zero-point correction 0.319862 Eh
Thermal correction to Energy 0.345513 Eh
Thermal correction to Enthalpy 0.346457 Eh
Thermal correction to Gibbs Free Energy 0.261421 Eh
Sum of electronic and zero-point Energies -1976.345137 Eh
Sum of electronic and thermal Energies -1976.319486 Eh
Sum of electronic and thermal Enthalpies -1976.318542 Eh
Sum of electronic and thermal Free Energies -1976.403578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.7795 -0.0001 5.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7119 -181.0406 -175.1595 0.0009 -21.0941 0.0003

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