GENERAL INFO

Title: 000212889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23N3O6S2
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: -2413.73966679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0927 9.4048 4.8914 11.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.9121 -213.1275 -233.0707 -11.6430 36.9028 9.1820

JOB |

Energies

Energy Value Units
SCF Done: -2413.73963425 Eh
Zero-point correction 0.439706 Eh
Thermal correction to Energy 0.475271 Eh
Thermal correction to Enthalpy 0.476215 Eh
Thermal correction to Gibbs Free Energy 0.368388 Eh
Sum of electronic and zero-point Energies -2413.299928 Eh
Sum of electronic and thermal Energies -2413.264363 Eh
Sum of electronic and thermal Enthalpies -2413.263419 Eh
Sum of electronic and thermal Free Energies -2413.371246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8215 10.3775 -2.7127 11.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3980 -212.1818 -233.7824 15.7804 35.3434 -8.3149

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