GENERAL INFO

Title: 000041383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1429.92681372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2962 -1.9439 -0.4366 2.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6972 -142.6614 -142.5806 11.1259 8.7032 -1.7657

JOB |

Energies

Energy Value Units
SCF Done: -1429.92668340 Eh
Zero-point correction 0.360234 Eh
Thermal correction to Energy 0.383085 Eh
Thermal correction to Enthalpy 0.384029 Eh
Thermal correction to Gibbs Free Energy 0.305393 Eh
Sum of electronic and zero-point Energies -1429.566449 Eh
Sum of electronic and thermal Energies -1429.543599 Eh
Sum of electronic and thermal Enthalpies -1429.542655 Eh
Sum of electronic and thermal Free Energies -1429.621291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5616 1.8085 -0.6882 2.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9653 -143.9926 -144.7739 7.2923 -7.9729 3.4710

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