GENERAL INFO

Title: 000132772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 3 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: -1220.79385475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7441 1.5201 1.0847 2.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6309 -120.0741 -124.4337 -14.1306 0.8485 2.5067

JOB |

Energies

Energy Value Units
SCF Done: -1220.79389792 Eh
Zero-point correction 0.350141 Eh
Thermal correction to Energy 0.372375 Eh
Thermal correction to Enthalpy 0.373319 Eh
Thermal correction to Gibbs Free Energy 0.297087 Eh
Sum of electronic and zero-point Energies -1220.443757 Eh
Sum of electronic and thermal Energies -1220.421523 Eh
Sum of electronic and thermal Enthalpies -1220.420579 Eh
Sum of electronic and thermal Free Energies -1220.496811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7136 1.8007 0.5930 2.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7269 -118.6762 -125.2505 -13.3996 5.0874 1.7749

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