GENERAL INFO

Title: 000186416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110469
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: -1375.42463095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6558 -4.0499 -0.2481 4.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7726 -149.8922 -122.2107 15.6173 6.2574 -12.5166

JOB |

Energies

Energy Value Units
SCF Done: -1375.42461239 Eh
Zero-point correction 0.347954 Eh
Thermal correction to Energy 0.371393 Eh
Thermal correction to Enthalpy 0.372337 Eh
Thermal correction to Gibbs Free Energy 0.292563 Eh
Sum of electronic and zero-point Energies -1375.076659 Eh
Sum of electronic and thermal Energies -1375.053220 Eh
Sum of electronic and thermal Enthalpies -1375.052276 Eh
Sum of electronic and thermal Free Energies -1375.132049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2837 -0.1533 -3.9026 4.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5765 -143.4257 -152.5638 6.1368 -4.1266 16.5786

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