GENERAL INFO

Title: 000268819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N3O4S2
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: -2114.96797870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9249 5.7779 -5.6377 8.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6968 -194.7953 -210.4666 5.3191 -0.5156 -2.0348

JOB |

Energies

Energy Value Units
SCF Done: -2114.96801047 Eh
Zero-point correction 0.475642 Eh
Thermal correction to Energy 0.507648 Eh
Thermal correction to Enthalpy 0.508593 Eh
Thermal correction to Gibbs Free Energy 0.409539 Eh
Sum of electronic and zero-point Energies -2114.492368 Eh
Sum of electronic and thermal Energies -2114.460362 Eh
Sum of electronic and thermal Enthalpies -2114.459418 Eh
Sum of electronic and thermal Free Energies -2114.558472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9693 6.5627 4.6822 8.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.7248 -196.7404 -210.7893 -1.8107 -4.1233 -1.0852

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