GENERAL INFO

Title: 000052999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 O 6 S 1
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: -1663.86297334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1717 0.0426 -4.0346 4.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8777 -130.1688 -168.2766 -20.7514 -14.3993 4.2245

JOB |

Energies

Energy Value Units
SCF Done: -1663.86304999 Eh
Zero-point correction 0.289857 Eh
Thermal correction to Energy 0.316789 Eh
Thermal correction to Enthalpy 0.317733 Eh
Thermal correction to Gibbs Free Energy 0.228718 Eh
Sum of electronic and zero-point Energies -1663.573193 Eh
Sum of electronic and thermal Energies -1663.546261 Eh
Sum of electronic and thermal Enthalpies -1663.545317 Eh
Sum of electronic and thermal Free Energies -1663.634332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0405 1.0605 -3.8965 4.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8002 -129.9993 -168.2313 -22.9858 8.5072 6.7493

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