GENERAL INFO

Title: 000227012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O5S
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: -1555.40633551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8743 3.8426 -5.3386 6.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3742 -157.4585 -154.0532 -20.1749 19.3598 7.0818

JOB |

Energies

Energy Value Units
SCF Done: -1555.40637060 Eh
Zero-point correction 0.288162 Eh
Thermal correction to Energy 0.312382 Eh
Thermal correction to Enthalpy 0.313326 Eh
Thermal correction to Gibbs Free Energy 0.228838 Eh
Sum of electronic and zero-point Energies -1555.118209 Eh
Sum of electronic and thermal Energies -1555.093989 Eh
Sum of electronic and thermal Enthalpies -1555.093045 Eh
Sum of electronic and thermal Free Energies -1555.177532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2492 3.5835 -5.4430 6.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1114 -159.6253 -154.8040 -14.5266 18.4313 8.6580

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