GENERAL INFO

Title: 000157872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 3 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: -1448.10207498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0077 -5.5573 -4.6498 7.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1810 -148.5110 -148.7117 1.9522 -1.9032 5.6917

JOB |

Energies

Energy Value Units
SCF Done: -1448.10198259 Eh
Zero-point correction 0.374639 Eh
Thermal correction to Energy 0.400859 Eh
Thermal correction to Enthalpy 0.401803 Eh
Thermal correction to Gibbs Free Energy 0.316264 Eh
Sum of electronic and zero-point Energies -1447.727343 Eh
Sum of electronic and thermal Energies -1447.701124 Eh
Sum of electronic and thermal Enthalpies -1447.700180 Eh
Sum of electronic and thermal Free Energies -1447.785718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4023 7.4679 0.0396 7.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6362 -140.8766 -154.0474 -4.4800 3.9177 0.2818

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