GENERAL INFO

Title: 000175654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -1106.39642383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6716 -0.3706 1.1201 5.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3074 -113.3222 -112.3179 15.0400 -5.0431 -2.4391

JOB |

Energies

Energy Value Units
SCF Done: -1106.39641553 Eh
Zero-point correction 0.317953 Eh
Thermal correction to Energy 0.338041 Eh
Thermal correction to Enthalpy 0.338985 Eh
Thermal correction to Gibbs Free Energy 0.267737 Eh
Sum of electronic and zero-point Energies -1106.078462 Eh
Sum of electronic and thermal Energies -1106.058374 Eh
Sum of electronic and thermal Enthalpies -1106.057430 Eh
Sum of electronic and thermal Free Energies -1106.128679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6750 0.4416 1.0762 5.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2329 -113.1051 -112.5457 14.3037 4.4957 2.1750

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