GENERAL INFO

Title: 000045939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1315.39233443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4451 -3.9680 -3.2925 5.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2973 -133.9698 -138.7355 6.6126 -5.5918 -3.3284

JOB |

Energies

Energy Value Units
SCF Done: -1315.39228368 Eh
Zero-point correction 0.327444 Eh
Thermal correction to Energy 0.348851 Eh
Thermal correction to Enthalpy 0.349795 Eh
Thermal correction to Gibbs Free Energy 0.271014 Eh
Sum of electronic and zero-point Energies -1315.064840 Eh
Sum of electronic and thermal Energies -1315.043433 Eh
Sum of electronic and thermal Enthalpies -1315.042489 Eh
Sum of electronic and thermal Free Energies -1315.121270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5564 -1.6837 -4.8162 5.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6120 -133.7138 -140.7525 6.0129 1.6850 0.6550

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