GENERAL INFO

Title: 000002748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1447.21960032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8194 -0.0770 -3.6429 3.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5119 -152.2867 -147.2499 13.7190 -6.4280 -1.8229

JOB |

Energies

Energy Value Units
SCF Done: -1447.21952402 Eh
Zero-point correction 0.373431 Eh
Thermal correction to Energy 0.397030 Eh
Thermal correction to Enthalpy 0.397974 Eh
Thermal correction to Gibbs Free Energy 0.318681 Eh
Sum of electronic and zero-point Energies -1446.846094 Eh
Sum of electronic and thermal Energies -1446.822494 Eh
Sum of electronic and thermal Enthalpies -1446.821550 Eh
Sum of electronic and thermal Free Energies -1446.900843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9234 -0.9634 3.4878 3.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0589 -151.6145 -148.3581 -13.5054 4.3526 -3.6895

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