GENERAL INFO

Title: 000187635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111401
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: -1375.42700402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9494 -4.1938 2.2392 4.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0956 -132.7878 -141.4719 -6.6947 -8.1270 14.7465

JOB |

Energies

Energy Value Units
SCF Done: -1375.42700980 Eh
Zero-point correction 0.348323 Eh
Thermal correction to Energy 0.371492 Eh
Thermal correction to Enthalpy 0.372436 Eh
Thermal correction to Gibbs Free Energy 0.294373 Eh
Sum of electronic and zero-point Energies -1375.078687 Eh
Sum of electronic and thermal Energies -1375.055518 Eh
Sum of electronic and thermal Enthalpies -1375.054574 Eh
Sum of electronic and thermal Free Energies -1375.132637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 2.6150 -4.0567 4.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5927 -130.9123 -151.3120 10.2681 6.6103 2.7571

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