GENERAL INFO

Title: 000044761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 3 S 1
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: -1625.79267711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3299 -1.4242 4.6127 5.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6477 -176.1248 -188.7947 -5.3745 1.2937 -6.8290

JOB |

Energies

Energy Value Units
SCF Done: -1625.79281610 Eh
Zero-point correction 0.486487 Eh
Thermal correction to Energy 0.515349 Eh
Thermal correction to Enthalpy 0.516293 Eh
Thermal correction to Gibbs Free Energy 0.424596 Eh
Sum of electronic and zero-point Energies -1625.306329 Eh
Sum of electronic and thermal Energies -1625.277467 Eh
Sum of electronic and thermal Enthalpies -1625.276523 Eh
Sum of electronic and thermal Free Energies -1625.368220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9732 -3.3445 3.6948 5.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2647 -170.9044 -192.0278 -9.3204 -2.8240 0.1104

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