GENERAL INFO

Title: 000261451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169177
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: -1273.46836503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3649 0.2621 -3.0384 8.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6716 -120.3821 -131.8377 6.6155 19.1022 1.5141

JOB |

Energies

Energy Value Units
SCF Done: -1273.46832318 Eh
Zero-point correction 0.321589 Eh
Thermal correction to Energy 0.342708 Eh
Thermal correction to Enthalpy 0.343652 Eh
Thermal correction to Gibbs Free Energy 0.268737 Eh
Sum of electronic and zero-point Energies -1273.146734 Eh
Sum of electronic and thermal Energies -1273.125615 Eh
Sum of electronic and thermal Enthalpies -1273.124671 Eh
Sum of electronic and thermal Free Energies -1273.199586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4236 0.8628 2.7526 8.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2212 -121.9019 -129.9195 -2.5055 19.9740 -3.4919

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