GENERAL INFO

Title: 000126588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2 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: -1164.12334654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5637 -7.9862 -0.5296 8.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8049 -134.4118 -114.2689 -5.9574 -6.3382 -0.5535

JOB |

Energies

Energy Value Units
SCF Done: -1164.12336297 Eh
Zero-point correction 0.309003 Eh
Thermal correction to Energy 0.328850 Eh
Thermal correction to Enthalpy 0.329794 Eh
Thermal correction to Gibbs Free Energy 0.259735 Eh
Sum of electronic and zero-point Energies -1163.814360 Eh
Sum of electronic and thermal Energies -1163.794513 Eh
Sum of electronic and thermal Enthalpies -1163.793569 Eh
Sum of electronic and thermal Free Energies -1163.863628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6942 -7.9610 -0.7175 8.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1352 -133.4071 -115.9525 -1.3419 -3.4306 -2.3473

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