GENERAL INFO

Title: 000293721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N3O6S
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: -1829.18329667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1091 4.5970 -2.0433 5.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0343 -182.0212 -200.5594 -1.9461 25.9525 1.3246

JOB |

Energies

Energy Value Units
SCF Done: -1829.18323034 Eh
Zero-point correction 0.474149 Eh
Thermal correction to Energy 0.506126 Eh
Thermal correction to Enthalpy 0.507071 Eh
Thermal correction to Gibbs Free Energy 0.409254 Eh
Sum of electronic and zero-point Energies -1828.709082 Eh
Sum of electronic and thermal Energies -1828.677104 Eh
Sum of electronic and thermal Enthalpies -1828.676160 Eh
Sum of electronic and thermal Free Energies -1828.773976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6009 4.8538 -1.9058 5.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9841 -182.1228 -199.6425 -5.9444 26.3294 -1.6795

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