GENERAL INFO

Title: 000076197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 N 2 O 5 S 1
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: -1922.42203889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 -0.8188 6.6387 7.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2078 -199.6118 -207.0969 -6.3000 16.5383 -24.7546

JOB |

Energies

Energy Value Units
SCF Done: -1922.42206128 Eh
Zero-point correction 0.404772 Eh
Thermal correction to Energy 0.435132 Eh
Thermal correction to Enthalpy 0.436076 Eh
Thermal correction to Gibbs Free Energy 0.339263 Eh
Sum of electronic and zero-point Energies -1922.017289 Eh
Sum of electronic and thermal Energies -1921.986930 Eh
Sum of electronic and thermal Enthalpies -1921.985986 Eh
Sum of electronic and thermal Free Energies -1922.082798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7283 2.2289 5.2063 7.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5196 -201.7191 -217.0221 9.0638 15.4969 -13.9166

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