GENERAL INFO

Title: 000187723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3 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: -1375.41497351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 2.0771 -3.7405 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0920 -116.2569 -153.1339 0.8137 -9.5602 11.1391

JOB |

Energies

Energy Value Units
SCF Done: -1375.41490162 Eh
Zero-point correction 0.348377 Eh
Thermal correction to Energy 0.371138 Eh
Thermal correction to Enthalpy 0.372083 Eh
Thermal correction to Gibbs Free Energy 0.296108 Eh
Sum of electronic and zero-point Energies -1375.066525 Eh
Sum of electronic and thermal Energies -1375.043763 Eh
Sum of electronic and thermal Enthalpies -1375.042819 Eh
Sum of electronic and thermal Free Energies -1375.118794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -1.4548 -4.2548 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9495 -131.7656 -155.8496 13.2281 5.5941 -6.1606

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