GENERAL INFO

Title: 000037300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1 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: -1317.51545134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4001 1.8575 -0.8935 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6254 -136.9819 -138.6992 13.4635 0.4734 5.0814

JOB |

Energies

Energy Value Units
SCF Done: -1317.51542824 Eh
Zero-point correction 0.344554 Eh
Thermal correction to Energy 0.365771 Eh
Thermal correction to Enthalpy 0.366715 Eh
Thermal correction to Gibbs Free Energy 0.292564 Eh
Sum of electronic and zero-point Energies -1317.170875 Eh
Sum of electronic and thermal Energies -1317.149657 Eh
Sum of electronic and thermal Enthalpies -1317.148713 Eh
Sum of electronic and thermal Free Energies -1317.222864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3772 -1.7644 1.0936 2.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2398 -138.4455 -140.4904 -14.4114 2.5066 2.8277

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