GENERAL INFO

Title: 000174684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 8 S 1
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: -1977.38320731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9579 0.1298 -2.7471 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8288 -193.3298 -207.6683 10.0890 -2.2329 14.0844

JOB |

Energies

Energy Value Units
SCF Done: -1977.38303292 Eh
Zero-point correction 0.444043 Eh
Thermal correction to Energy 0.477209 Eh
Thermal correction to Enthalpy 0.478153 Eh
Thermal correction to Gibbs Free Energy 0.376128 Eh
Sum of electronic and zero-point Energies -1976.938989 Eh
Sum of electronic and thermal Energies -1976.905824 Eh
Sum of electronic and thermal Enthalpies -1976.904880 Eh
Sum of electronic and thermal Free Energies -1977.006905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9046 -0.6783 -2.7226 4.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4331 -191.3729 -206.2903 12.8794 4.0105 -14.3511

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