GENERAL INFO

Title: 000208830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1485.13139882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9945 2.2399 -4.7660 5.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2890 -153.0431 -149.8106 5.5178 4.1260 1.5630

JOB |

Energies

Energy Value Units
SCF Done: -1485.13138484 Eh
Zero-point correction 0.372288 Eh
Thermal correction to Energy 0.398975 Eh
Thermal correction to Enthalpy 0.399920 Eh
Thermal correction to Gibbs Free Energy 0.313591 Eh
Sum of electronic and zero-point Energies -1484.759097 Eh
Sum of electronic and thermal Energies -1484.732409 Eh
Sum of electronic and thermal Enthalpies -1484.731465 Eh
Sum of electronic and thermal Free Energies -1484.817794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3982 0.6021 5.1382 5.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2461 -148.7855 -151.0197 -8.9754 3.0712 -1.8461

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