GENERAL INFO

Title: 000226986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O2S
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: -1218.21176366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 7.1645 -2.1495 7.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8533 -133.4405 -115.4574 18.9486 -14.3519 0.8511

JOB |

Energies

Energy Value Units
SCF Done: -1218.21176288 Eh
Zero-point correction 0.305629 Eh
Thermal correction to Energy 0.325582 Eh
Thermal correction to Enthalpy 0.326526 Eh
Thermal correction to Gibbs Free Energy 0.254667 Eh
Sum of electronic and zero-point Energies -1217.906134 Eh
Sum of electronic and thermal Energies -1217.886181 Eh
Sum of electronic and thermal Enthalpies -1217.885236 Eh
Sum of electronic and thermal Free Energies -1217.957096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -7.3048 -1.7272 7.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4811 -124.9235 -120.0487 -26.5202 -1.4174 -5.5395

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