GENERAL INFO

Title: 000130879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1523.15633788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2880 -0.8436 -3.8518 5.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1130 -172.8856 -153.2325 3.0784 -1.2735 -18.5357

JOB |

Energies

Energy Value Units
SCF Done: -1523.15625168 Eh
Zero-point correction 0.384637 Eh
Thermal correction to Energy 0.409282 Eh
Thermal correction to Enthalpy 0.410226 Eh
Thermal correction to Gibbs Free Energy 0.328614 Eh
Sum of electronic and zero-point Energies -1522.771614 Eh
Sum of electronic and thermal Energies -1522.746970 Eh
Sum of electronic and thermal Enthalpies -1522.746026 Eh
Sum of electronic and thermal Free Energies -1522.827637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2349 0.1628 3.9963 5.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4898 -172.9322 -153.6663 0.7679 -5.6483 17.2248

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