GENERAL INFO

Title: 000267103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N8O6S
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: -1905.95458037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 3.4638 6.4048 7.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3646 -195.1331 -174.4419 -0.0085 -0.0089 9.1387

JOB |

Energies

Energy Value Units
SCF Done: -1905.95453982 Eh
Zero-point correction 0.354419 Eh
Thermal correction to Energy 0.385096 Eh
Thermal correction to Enthalpy 0.386040 Eh
Thermal correction to Gibbs Free Energy 0.288571 Eh
Sum of electronic and zero-point Energies -1905.600121 Eh
Sum of electronic and thermal Energies -1905.569444 Eh
Sum of electronic and thermal Enthalpies -1905.568500 Eh
Sum of electronic and thermal Free Energies -1905.665969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -6.3598 -3.5480 7.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3634 -181.8845 -188.5078 -0.0008 -0.0110 13.1200

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