GENERAL INFO

Title: 000297823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29N3O4S
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: -1755.29616197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4340 -0.8297 -1.0867 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1591 -176.3267 -184.4817 -12.5020 -7.0373 4.9787

JOB |

Energies

Energy Value Units
SCF Done: -1755.29608333 Eh
Zero-point correction 0.485876 Eh
Thermal correction to Energy 0.517738 Eh
Thermal correction to Enthalpy 0.518682 Eh
Thermal correction to Gibbs Free Energy 0.416784 Eh
Sum of electronic and zero-point Energies -1754.810207 Eh
Sum of electronic and thermal Energies -1754.778346 Eh
Sum of electronic and thermal Enthalpies -1754.777401 Eh
Sum of electronic and thermal Free Energies -1754.879299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 -0.9664 -0.9588 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6525 -176.0679 -185.5418 -13.6661 -5.0560 3.5164

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