GENERAL INFO

Title: 000006689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 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: -2331.01220340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2875 7.8703 3.3313 8.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8931 -215.3989 -215.9107 20.6580 19.1640 4.2977

JOB |

Energies

Energy Value Units
SCF Done: -2331.01214512 Eh
Zero-point correction 0.326476 Eh
Thermal correction to Energy 0.355382 Eh
Thermal correction to Enthalpy 0.356326 Eh
Thermal correction to Gibbs Free Energy 0.268901 Eh
Sum of electronic and zero-point Energies -2330.685669 Eh
Sum of electronic and thermal Energies -2330.656763 Eh
Sum of electronic and thermal Enthalpies -2330.655819 Eh
Sum of electronic and thermal Free Energies -2330.743244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4652 -8.0321 -2.0261 8.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9964 -203.1722 -217.7732 -23.6894 -13.3030 6.2852

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