GENERAL INFO

Title: 000266879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO6S
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: -1717.48683399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1316 -3.5038 2.9017 6.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4236 -163.5703 -175.5838 -6.2292 6.8627 -2.9077

JOB |

Energies

Energy Value Units
SCF Done: -1717.48675133 Eh
Zero-point correction 0.420839 Eh
Thermal correction to Energy 0.452156 Eh
Thermal correction to Enthalpy 0.453100 Eh
Thermal correction to Gibbs Free Energy 0.351212 Eh
Sum of electronic and zero-point Energies -1717.065912 Eh
Sum of electronic and thermal Energies -1717.034595 Eh
Sum of electronic and thermal Enthalpies -1717.033651 Eh
Sum of electronic and thermal Free Energies -1717.135539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2210 -0.2456 3.2312 6.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6733 -161.8612 -174.4791 8.1081 -8.9442 -1.4519

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