GENERAL INFO

Title: 000158286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 O 8 S 2
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: -2393.46432966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9419 2.0317 -7.0621 9.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9836 -207.9772 -228.4698 -3.8762 -33.4779 3.1968

JOB |

Energies

Energy Value Units
SCF Done: -2393.46437551 Eh
Zero-point correction 0.390952 Eh
Thermal correction to Energy 0.424585 Eh
Thermal correction to Enthalpy 0.425529 Eh
Thermal correction to Gibbs Free Energy 0.326938 Eh
Sum of electronic and zero-point Energies -2393.073424 Eh
Sum of electronic and thermal Energies -2393.039791 Eh
Sum of electronic and thermal Enthalpies -2393.038847 Eh
Sum of electronic and thermal Free Energies -2393.137437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3487 -3.5174 6.0522 9.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3516 -209.2087 -225.4106 -2.3479 31.5684 3.0590

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