GENERAL INFO

Title: 000091772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58879
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: -1663.86175431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3537 -1.2048 2.9788 3.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1879 -135.2567 -166.0047 -30.8810 4.6469 8.5964

JOB |

Energies

Energy Value Units
SCF Done: -1663.86168764 Eh
Zero-point correction 0.289414 Eh
Thermal correction to Energy 0.315312 Eh
Thermal correction to Enthalpy 0.316256 Eh
Thermal correction to Gibbs Free Energy 0.230507 Eh
Sum of electronic and zero-point Energies -1663.572273 Eh
Sum of electronic and thermal Energies -1663.546376 Eh
Sum of electronic and thermal Enthalpies -1663.545432 Eh
Sum of electronic and thermal Free Energies -1663.631181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2911 2.0089 2.5166 3.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7768 -145.1717 -159.4485 -32.6546 5.4619 -14.7179

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