GENERAL INFO

Title: 000262973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5S
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: -1642.29363053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7093 3.2169 1.3322 5.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4623 -149.6020 -167.6458 -9.1343 -10.8936 -1.3543

JOB |

Energies

Energy Value Units
SCF Done: -1642.29360979 Eh
Zero-point correction 0.417617 Eh
Thermal correction to Energy 0.447205 Eh
Thermal correction to Enthalpy 0.448149 Eh
Thermal correction to Gibbs Free Energy 0.350768 Eh
Sum of electronic and zero-point Energies -1641.875992 Eh
Sum of electronic and thermal Energies -1641.846405 Eh
Sum of electronic and thermal Enthalpies -1641.845460 Eh
Sum of electronic and thermal Free Energies -1641.942841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3592 4.8995 2.1769 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8195 -156.7075 -167.5819 15.8114 -7.9680 7.8659

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