GENERAL INFO

Title: 000264087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167202
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: -1612.12504244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9071 0.8848 1.4052 1.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7943 -170.8125 -173.8287 -27.3363 -14.3820 -1.9565

JOB |

Energies

Energy Value Units
SCF Done: -1612.12501762 Eh
Zero-point correction 0.329849 Eh
Thermal correction to Energy 0.355708 Eh
Thermal correction to Enthalpy 0.356652 Eh
Thermal correction to Gibbs Free Energy 0.269918 Eh
Sum of electronic and zero-point Energies -1611.795169 Eh
Sum of electronic and thermal Energies -1611.769310 Eh
Sum of electronic and thermal Enthalpies -1611.768366 Eh
Sum of electronic and thermal Free Energies -1611.855100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8844 -1.4793 -0.7794 1.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3220 -173.8144 -171.5268 30.2562 -3.1346 -3.1998

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