GENERAL INFO

Title: 000028740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22929
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: -1561.26846472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9413 0.6648 -2.6066 6.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3261 -153.4233 -158.8158 -7.4014 8.2891 3.5222

JOB |

Energies

Energy Value Units
SCF Done: -1561.26835601 Eh
Zero-point correction 0.387592 Eh
Thermal correction to Energy 0.414241 Eh
Thermal correction to Enthalpy 0.415185 Eh
Thermal correction to Gibbs Free Energy 0.327098 Eh
Sum of electronic and zero-point Energies -1560.880764 Eh
Sum of electronic and thermal Energies -1560.854115 Eh
Sum of electronic and thermal Enthalpies -1560.853171 Eh
Sum of electronic and thermal Free Energies -1560.941258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0148 0.2352 2.5114 6.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4441 -151.5224 -161.3082 5.0621 9.7249 -1.3198

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