GENERAL INFO

Title: 000175651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107061
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: -1106.39771867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8224 0.5534 0.1290 5.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6966 -113.6118 -113.5392 -14.1916 -2.4106 -0.7420

JOB |

Energies

Energy Value Units
SCF Done: -1106.39771136 Eh
Zero-point correction 0.317414 Eh
Thermal correction to Energy 0.337612 Eh
Thermal correction to Enthalpy 0.338556 Eh
Thermal correction to Gibbs Free Energy 0.267239 Eh
Sum of electronic and zero-point Energies -1106.080298 Eh
Sum of electronic and thermal Energies -1106.060099 Eh
Sum of electronic and thermal Enthalpies -1106.059155 Eh
Sum of electronic and thermal Free Energies -1106.130472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8238 0.5391 -0.1288 5.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1339 -113.8849 -113.5093 13.2836 -2.1839 0.7478

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