GENERAL INFO

Title: 000190369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 O 7 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: -1739.00997918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6640 -0.0315 -2.6370 2.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1275 -141.0454 -173.6658 -20.4401 -7.6852 -5.9074

JOB |

Energies

Energy Value Units
SCF Done: -1739.00996581 Eh
Zero-point correction 0.293263 Eh
Thermal correction to Energy 0.320600 Eh
Thermal correction to Enthalpy 0.321545 Eh
Thermal correction to Gibbs Free Energy 0.231590 Eh
Sum of electronic and zero-point Energies -1738.716703 Eh
Sum of electronic and thermal Energies -1738.689365 Eh
Sum of electronic and thermal Enthalpies -1738.688421 Eh
Sum of electronic and thermal Free Energies -1738.778376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 0.3166 -2.6276 2.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4367 -142.1540 -171.9353 -20.3659 5.5583 9.3793

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