GENERAL INFO

Title: 000031489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 4 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: -1561.31741467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7897 -0.2772 -0.9949 4.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5594 -168.4063 -158.5756 -18.9497 -5.9067 5.6077

JOB |

Energies

Energy Value Units
SCF Done: -1561.31745598 Eh
Zero-point correction 0.387654 Eh
Thermal correction to Energy 0.414597 Eh
Thermal correction to Enthalpy 0.415541 Eh
Thermal correction to Gibbs Free Energy 0.324770 Eh
Sum of electronic and zero-point Energies -1560.929802 Eh
Sum of electronic and thermal Energies -1560.902859 Eh
Sum of electronic and thermal Enthalpies -1560.901915 Eh
Sum of electronic and thermal Free Energies -1560.992686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7740 0.2973 -1.0715 4.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8651 -171.0861 -157.1986 -14.7922 9.0577 -3.5352

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