GENERAL INFO

Title: 000244063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O4S
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: -1769.99480609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4572 13.0714 -1.5847 13.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6440 -192.2997 -175.2377 6.6138 -14.5127 21.7948

JOB |

Energies

Energy Value Units
SCF Done: -1769.99472311 Eh
Zero-point correction 0.447483 Eh
Thermal correction to Energy 0.478251 Eh
Thermal correction to Enthalpy 0.479195 Eh
Thermal correction to Gibbs Free Energy 0.380357 Eh
Sum of electronic and zero-point Energies -1769.547240 Eh
Sum of electronic and thermal Energies -1769.516472 Eh
Sum of electronic and thermal Enthalpies -1769.515528 Eh
Sum of electronic and thermal Free Energies -1769.614366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3783 -1.3350 6.5065 13.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0157 -174.4388 -184.5619 1.3842 -15.5597 18.6697

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