GENERAL INFO

Title: 000294916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O5S
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: -1696.64192840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8511 2.1160 0.0020 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5238 -155.4627 -188.6166 -14.0902 13.3551 1.9273

JOB |

Energies

Energy Value Units
SCF Done: -1696.64184429 Eh
Zero-point correction 0.417018 Eh
Thermal correction to Energy 0.445324 Eh
Thermal correction to Enthalpy 0.446268 Eh
Thermal correction to Gibbs Free Energy 0.352659 Eh
Sum of electronic and zero-point Energies -1696.224827 Eh
Sum of electronic and thermal Energies -1696.196520 Eh
Sum of electronic and thermal Enthalpies -1696.195576 Eh
Sum of electronic and thermal Free Energies -1696.289185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8021 -2.6857 -0.2220 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8848 -147.0302 -188.4776 -6.0698 -12.8458 7.4250

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