GENERAL INFO

Title: 000226989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O2S
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: -1219.40052917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7283 6.5623 1.0904 7.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7167 -143.7035 -121.0131 6.9610 -4.7040 -5.9778

JOB |

Energies

Energy Value Units
SCF Done: -1219.40039606 Eh
Zero-point correction 0.324640 Eh
Thermal correction to Energy 0.347065 Eh
Thermal correction to Enthalpy 0.348009 Eh
Thermal correction to Gibbs Free Energy 0.268029 Eh
Sum of electronic and zero-point Energies -1219.075756 Eh
Sum of electronic and thermal Energies -1219.053331 Eh
Sum of electronic and thermal Enthalpies -1219.052387 Eh
Sum of electronic and thermal Free Energies -1219.132367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2161 6.9937 -1.6531 7.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5707 -125.6870 -122.2417 -29.3481 2.8080 5.8157

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