GENERAL INFO

Title: 000054872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -1225.30995094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1365 -0.1419 -1.5982 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8359 -120.4052 -128.7792 8.7451 8.2111 -3.8886

JOB |

Energies

Energy Value Units
SCF Done: -1225.30988185 Eh
Zero-point correction 0.344343 Eh
Thermal correction to Energy 0.364820 Eh
Thermal correction to Enthalpy 0.365765 Eh
Thermal correction to Gibbs Free Energy 0.294214 Eh
Sum of electronic and zero-point Energies -1224.965538 Eh
Sum of electronic and thermal Energies -1224.945061 Eh
Sum of electronic and thermal Enthalpies -1224.944117 Eh
Sum of electronic and thermal Free Energies -1225.015668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0705 0.5120 -1.6096 2.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8213 -123.8872 -128.6321 9.9842 -7.2329 5.1444

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