GENERAL INFO

Title: 000256110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3OS
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: -1144.46302374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6204 0.7659 -1.0194 2.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4969 -120.0746 -111.9371 -0.3431 15.2338 1.0409

JOB |

Energies

Energy Value Units
SCF Done: -1144.46294228 Eh
Zero-point correction 0.324843 Eh
Thermal correction to Energy 0.345374 Eh
Thermal correction to Enthalpy 0.346318 Eh
Thermal correction to Gibbs Free Energy 0.269117 Eh
Sum of electronic and zero-point Energies -1144.138099 Eh
Sum of electronic and thermal Energies -1144.117569 Eh
Sum of electronic and thermal Enthalpies -1144.116625 Eh
Sum of electronic and thermal Free Energies -1144.193825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6425 -0.8442 -0.9181 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8212 -111.5594 -120.2826 15.5571 3.1163 0.5029

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