GENERAL INFO

Title: 000118811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 4 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: -2171.62996759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0377 -6.2038 -11.1572 15.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1746 -231.9453 -223.1448 -21.5136 -44.4552 -21.2298

JOB |

Energies

Energy Value Units
SCF Done: -2171.62996724 Eh
Zero-point correction 0.436639 Eh
Thermal correction to Energy 0.467697 Eh
Thermal correction to Enthalpy 0.468641 Eh
Thermal correction to Gibbs Free Energy 0.370082 Eh
Sum of electronic and zero-point Energies -2171.193328 Eh
Sum of electronic and thermal Energies -2171.162270 Eh
Sum of electronic and thermal Enthalpies -2171.161326 Eh
Sum of electronic and thermal Free Energies -2171.259885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0119 11.0181 -6.4794 15.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9462 -219.8296 -233.0456 46.2680 -21.8737 21.2514

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