GENERAL INFO

Title: 000066693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1181.37203922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7514 -1.1377 3.0556 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4405 -101.0785 -126.5474 4.2537 -12.9970 4.2255

JOB |

Energies

Energy Value Units
SCF Done: -1181.37199963 Eh
Zero-point correction 0.319932 Eh
Thermal correction to Energy 0.341705 Eh
Thermal correction to Enthalpy 0.342649 Eh
Thermal correction to Gibbs Free Energy 0.267433 Eh
Sum of electronic and zero-point Energies -1181.052067 Eh
Sum of electronic and thermal Energies -1181.030295 Eh
Sum of electronic and thermal Enthalpies -1181.029351 Eh
Sum of electronic and thermal Free Energies -1181.104566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6287 0.9523 -3.1459 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6945 -100.3655 -126.3076 -3.2009 13.3869 1.7385

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