GENERAL INFO

Title: 000239916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O3S
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: -1294.57354918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3247 2.0894 0.5393 2.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7923 -131.2449 -130.1174 -11.8197 4.9912 11.4356

JOB |

Energies

Energy Value Units
SCF Done: -1294.57349935 Eh
Zero-point correction 0.331247 Eh
Thermal correction to Energy 0.353744 Eh
Thermal correction to Enthalpy 0.354688 Eh
Thermal correction to Gibbs Free Energy 0.278200 Eh
Sum of electronic and zero-point Energies -1294.242253 Eh
Sum of electronic and thermal Energies -1294.219755 Eh
Sum of electronic and thermal Enthalpies -1294.218811 Eh
Sum of electronic and thermal Free Energies -1294.295299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5773 2.1034 0.0784 2.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7214 -128.4143 -136.0587 -7.6735 4.5461 11.5656

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