GENERAL INFO

Title: 000264209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O8S2
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: -2413.04624555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8542 5.9247 0.2193 7.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8331 -203.8347 -230.4942 4.3677 -4.1872 -10.0566

JOB |

Energies

Energy Value Units
SCF Done: -2413.04621497 Eh
Zero-point correction 0.446875 Eh
Thermal correction to Energy 0.482461 Eh
Thermal correction to Enthalpy 0.483405 Eh
Thermal correction to Gibbs Free Energy 0.374069 Eh
Sum of electronic and zero-point Energies -2412.599340 Eh
Sum of electronic and thermal Energies -2412.563754 Eh
Sum of electronic and thermal Enthalpies -2412.562810 Eh
Sum of electronic and thermal Free Energies -2412.672146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3810 5.5455 -0.2432 7.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6377 -202.3070 -230.5546 0.9772 -4.1775 -10.0344

Report data Creative Commons License
This HTML file Creative Commons License