GENERAL INFO

Title: 000282829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O3S
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: -1539.08674607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3235 -3.1168 -0.2094 3.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3610 -150.8829 -166.6821 1.6266 10.8628 2.9474

JOB |

Energies

Energy Value Units
SCF Done: -1539.08678341 Eh
Zero-point correction 0.357306 Eh
Thermal correction to Energy 0.381704 Eh
Thermal correction to Enthalpy 0.382648 Eh
Thermal correction to Gibbs Free Energy 0.298432 Eh
Sum of electronic and zero-point Energies -1538.729477 Eh
Sum of electronic and thermal Energies -1538.705079 Eh
Sum of electronic and thermal Enthalpies -1538.704135 Eh
Sum of electronic and thermal Free Energies -1538.788351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5686 2.9205 0.1715 3.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2995 -150.6959 -166.5569 -1.8042 -11.1776 1.5340

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