GENERAL INFO

Title: 000253866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O2S
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: -1273.74053059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5095 0.0831 0.0037 5.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5609 -133.5526 -126.8669 1.7421 -0.0287 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -1273.74053254 Eh
Zero-point correction 0.324282 Eh
Thermal correction to Energy 0.346436 Eh
Thermal correction to Enthalpy 0.347380 Eh
Thermal correction to Gibbs Free Energy 0.269192 Eh
Sum of electronic and zero-point Energies -1273.416251 Eh
Sum of electronic and thermal Energies -1273.394096 Eh
Sum of electronic and thermal Enthalpies -1273.393152 Eh
Sum of electronic and thermal Free Energies -1273.471341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5093 0.0913 0.0040 5.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6241 -133.5315 -126.8666 -2.2034 -0.0138 -0.0074

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