GENERAL INFO

Title: 000271592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O7S
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: -1959.71284087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4504 0.9818 6.3678 9.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6094 -199.3017 -214.9883 44.4555 47.1113 1.6920

JOB |

Energies

Energy Value Units
SCF Done: -1959.71288197 Eh
Zero-point correction 0.418066 Eh
Thermal correction to Energy 0.448910 Eh
Thermal correction to Enthalpy 0.449854 Eh
Thermal correction to Gibbs Free Energy 0.354260 Eh
Sum of electronic and zero-point Energies -1959.294816 Eh
Sum of electronic and thermal Energies -1959.263972 Eh
Sum of electronic and thermal Enthalpies -1959.263028 Eh
Sum of electronic and thermal Free Energies -1959.358622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5941 2.5044 5.7772 9.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7935 -203.3487 -211.6600 54.2686 32.5950 -1.0527

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