GENERAL INFO

Title: 000086985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1237.11697789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9871 1.4112 -0.3899 5.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8753 -101.3916 -103.1308 -18.5167 9.4004 -6.3375

JOB |

Energies

Energy Value Units
SCF Done: -1237.11702759 Eh
Zero-point correction 0.265719 Eh
Thermal correction to Energy 0.285432 Eh
Thermal correction to Enthalpy 0.286377 Eh
Thermal correction to Gibbs Free Energy 0.216022 Eh
Sum of electronic and zero-point Energies -1236.851308 Eh
Sum of electronic and thermal Energies -1236.831595 Eh
Sum of electronic and thermal Enthalpies -1236.830651 Eh
Sum of electronic and thermal Free Energies -1236.901005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9631 0.0415 0.5617 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8199 -101.8602 -109.1461 9.2226 -3.6224 -1.5354

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