GENERAL INFO

Title: 000043945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1524.32003428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4188 -4.8535 4.6134 7.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4678 -146.4868 -164.7141 -4.5984 26.0771 -4.2445

JOB |

Energies

Energy Value Units
SCF Done: -1524.32008024 Eh
Zero-point correction 0.407401 Eh
Thermal correction to Energy 0.432748 Eh
Thermal correction to Enthalpy 0.433693 Eh
Thermal correction to Gibbs Free Energy 0.349024 Eh
Sum of electronic and zero-point Energies -1523.912679 Eh
Sum of electronic and thermal Energies -1523.887332 Eh
Sum of electronic and thermal Enthalpies -1523.886388 Eh
Sum of electronic and thermal Free Energies -1523.971056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4090 6.4022 -1.9748 7.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5999 -147.1288 -163.1859 14.8669 -20.8963 3.9905

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