GENERAL INFO

Title: 000099969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 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: -1144.52430601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9364 1.7172 -2.4806 4.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9775 -94.4428 -114.4491 -0.9446 10.9416 -0.3938

JOB |

Energies

Energy Value Units
SCF Done: -1144.52433178 Eh
Zero-point correction 0.256624 Eh
Thermal correction to Energy 0.273883 Eh
Thermal correction to Enthalpy 0.274827 Eh
Thermal correction to Gibbs Free Energy 0.210066 Eh
Sum of electronic and zero-point Energies -1144.267707 Eh
Sum of electronic and thermal Energies -1144.250449 Eh
Sum of electronic and thermal Enthalpies -1144.249505 Eh
Sum of electronic and thermal Free Energies -1144.314265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6059 3.9176 -2.5831 4.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3544 -107.7487 -114.8629 -14.4853 7.5940 7.3368

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