GENERAL INFO

Title: 000277808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O5S
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: -1611.93743415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1113 -1.2454 4.0974 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4107 -161.6216 -168.0445 8.4219 24.5654 13.4745

JOB |

Energies

Energy Value Units
SCF Done: -1611.93745865 Eh
Zero-point correction 0.328824 Eh
Thermal correction to Energy 0.353230 Eh
Thermal correction to Enthalpy 0.354174 Eh
Thermal correction to Gibbs Free Energy 0.270587 Eh
Sum of electronic and zero-point Energies -1611.608635 Eh
Sum of electronic and thermal Energies -1611.584229 Eh
Sum of electronic and thermal Enthalpies -1611.583285 Eh
Sum of electronic and thermal Free Energies -1611.666872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6349 4.1093 0.1653 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1558 -166.7780 -158.4255 20.6449 -16.3353 -9.8608

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