GENERAL INFO

Title: 000227018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O3S
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: -1461.63366361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0457 -9.1629 -6.6468 11.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9882 -156.6243 -150.0884 -8.9112 -7.0872 -6.6146

JOB |

Energies

Energy Value Units
SCF Done: -1461.63364153 Eh
Zero-point correction 0.317539 Eh
Thermal correction to Energy 0.341887 Eh
Thermal correction to Enthalpy 0.342832 Eh
Thermal correction to Gibbs Free Energy 0.258242 Eh
Sum of electronic and zero-point Energies -1461.316102 Eh
Sum of electronic and thermal Energies -1461.291754 Eh
Sum of electronic and thermal Enthalpies -1461.290810 Eh
Sum of electronic and thermal Free Energies -1461.375399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3057 9.2568 -6.5927 11.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5239 -154.7765 -148.8355 -0.1661 8.5691 6.6964

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