GENERAL INFO

Title: 000254195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO4S
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: -1569.70055160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4775 -2.0730 -1.3488 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9146 -142.2392 -169.4733 2.1009 9.2418 3.5550

JOB |

Energies

Energy Value Units
SCF Done: -1569.70042958 Eh
Zero-point correction 0.465422 Eh
Thermal correction to Energy 0.491508 Eh
Thermal correction to Enthalpy 0.492452 Eh
Thermal correction to Gibbs Free Energy 0.412961 Eh
Sum of electronic and zero-point Energies -1569.235007 Eh
Sum of electronic and thermal Energies -1569.208922 Eh
Sum of electronic and thermal Enthalpies -1569.207978 Eh
Sum of electronic and thermal Free Energies -1569.287468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3823 2.2250 1.4133 5.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9647 -143.1692 -168.9730 -5.5270 -9.2572 4.2420

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