GENERAL INFO

Title: 000269881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O7S
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: -1871.78923894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3415 2.0691 0.9613 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0015 -196.7036 -191.5151 17.9042 3.0754 -4.7008

JOB |

Energies

Energy Value Units
SCF Done: -1871.78922148 Eh
Zero-point correction 0.351835 Eh
Thermal correction to Energy 0.379785 Eh
Thermal correction to Enthalpy 0.380729 Eh
Thermal correction to Gibbs Free Energy 0.291065 Eh
Sum of electronic and zero-point Energies -1871.437386 Eh
Sum of electronic and thermal Energies -1871.409436 Eh
Sum of electronic and thermal Enthalpies -1871.408492 Eh
Sum of electronic and thermal Free Energies -1871.498156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 1.7448 -1.2734 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8313 -194.6360 -191.8752 14.3469 -14.0612 3.4489

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