GENERAL INFO

Title: 000094015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1238.03698116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9928 4.2699 1.7707 7.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6759 -120.4755 -125.2573 2.9761 3.3776 3.1786

JOB |

Energies

Energy Value Units
SCF Done: -1238.03699537 Eh
Zero-point correction 0.280622 Eh
Thermal correction to Energy 0.300444 Eh
Thermal correction to Enthalpy 0.301388 Eh
Thermal correction to Gibbs Free Energy 0.228318 Eh
Sum of electronic and zero-point Energies -1237.756374 Eh
Sum of electronic and thermal Energies -1237.736552 Eh
Sum of electronic and thermal Enthalpies -1237.735608 Eh
Sum of electronic and thermal Free Energies -1237.808677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3557 2.9469 2.8644 7.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1515 -122.0331 -122.0254 0.6404 2.5407 4.7890

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