GENERAL INFO

Title: 000131055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 2 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: -1201.16579048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4798 1.3788 1.2542 3.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2818 -120.3987 -122.8824 -8.9625 -9.6249 -1.3925

JOB |

Energies

Energy Value Units
SCF Done: -1201.16575202 Eh
Zero-point correction 0.295676 Eh
Thermal correction to Energy 0.316293 Eh
Thermal correction to Enthalpy 0.317237 Eh
Thermal correction to Gibbs Free Energy 0.241257 Eh
Sum of electronic and zero-point Energies -1200.870076 Eh
Sum of electronic and thermal Energies -1200.849459 Eh
Sum of electronic and thermal Enthalpies -1200.848515 Eh
Sum of electronic and thermal Free Energies -1200.924495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3929 -1.7725 -0.9659 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1411 -121.1670 -121.4467 11.1047 6.0524 -1.3853

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