GENERAL INFO

Title: 000240892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O2S
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: -1495.97531326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2750 0.7987 -6.9292 9.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9672 -148.6400 -156.8095 2.4784 21.9183 -2.4101

JOB |

Energies

Energy Value Units
SCF Done: -1495.97524993 Eh
Zero-point correction 0.329190 Eh
Thermal correction to Energy 0.352877 Eh
Thermal correction to Enthalpy 0.353821 Eh
Thermal correction to Gibbs Free Energy 0.270855 Eh
Sum of electronic and zero-point Energies -1495.646060 Eh
Sum of electronic and thermal Energies -1495.622373 Eh
Sum of electronic and thermal Enthalpies -1495.621429 Eh
Sum of electronic and thermal Free Energies -1495.704395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7143 6.5522 0.1450 9.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1402 -151.3153 -148.7948 -20.9650 5.8243 1.3089

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