GENERAL INFO

Title: 000103592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 5 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: -1695.22737091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6313 5.1344 0.4039 7.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3396 -206.6742 -166.4843 16.6191 7.9528 0.3595

JOB |

Energies

Energy Value Units
SCF Done: -1695.22739672 Eh
Zero-point correction 0.391404 Eh
Thermal correction to Energy 0.419640 Eh
Thermal correction to Enthalpy 0.420584 Eh
Thermal correction to Gibbs Free Energy 0.331135 Eh
Sum of electronic and zero-point Energies -1694.835993 Eh
Sum of electronic and thermal Energies -1694.807757 Eh
Sum of electronic and thermal Enthalpies -1694.806812 Eh
Sum of electronic and thermal Free Energies -1694.896261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2563 4.2607 0.9654 7.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2714 -200.3712 -166.7616 21.3650 10.1798 -2.6824

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