GENERAL INFO

Title: 000243475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O4S
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: -1646.30197497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5792 -1.5408 -1.3569 6.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1593 -151.2931 -153.8161 -20.3198 18.4363 -4.5845

JOB |

Energies

Energy Value Units
SCF Done: -1646.30193937 Eh
Zero-point correction 0.339351 Eh
Thermal correction to Energy 0.364361 Eh
Thermal correction to Enthalpy 0.365305 Eh
Thermal correction to Gibbs Free Energy 0.278844 Eh
Sum of electronic and zero-point Energies -1645.962588 Eh
Sum of electronic and thermal Energies -1645.937579 Eh
Sum of electronic and thermal Enthalpies -1645.936635 Eh
Sum of electronic and thermal Free Energies -1646.023095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4596 -1.8910 1.4862 6.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2493 -148.7171 -154.2342 20.6338 17.2742 4.9997

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