GENERAL INFO

Title: 000283549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO4S
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: -1568.39624140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0278 3.0332 -3.2001 5.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1828 -142.7738 -160.4210 7.2987 0.4983 9.3176

JOB |

Energies

Energy Value Units
SCF Done: -1568.39624056 Eh
Zero-point correction 0.435959 Eh
Thermal correction to Energy 0.464620 Eh
Thermal correction to Enthalpy 0.465564 Eh
Thermal correction to Gibbs Free Energy 0.372786 Eh
Sum of electronic and zero-point Energies -1567.960282 Eh
Sum of electronic and thermal Energies -1567.931620 Eh
Sum of electronic and thermal Enthalpies -1567.930676 Eh
Sum of electronic and thermal Free Energies -1568.023455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4498 -3.4871 -3.7879 5.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1574 -144.2460 -164.9793 -14.2043 3.7227 -4.3743

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