GENERAL INFO

Title: 000038394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 8 S 2
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: -2297.60135006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7780 -0.7175 0.9920 4.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8666 -233.7089 -192.4743 -8.0298 7.0143 2.5925

JOB |

Energies

Energy Value Units
SCF Done: -2297.60134956 Eh
Zero-point correction 0.404186 Eh
Thermal correction to Energy 0.438908 Eh
Thermal correction to Enthalpy 0.439852 Eh
Thermal correction to Gibbs Free Energy 0.328884 Eh
Sum of electronic and zero-point Energies -2297.197164 Eh
Sum of electronic and thermal Energies -2297.162442 Eh
Sum of electronic and thermal Enthalpies -2297.161498 Eh
Sum of electronic and thermal Free Energies -2297.272465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8280 0.2807 0.9707 4.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1295 -232.4643 -194.2513 4.6992 5.5415 9.5129

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