GENERAL INFO

Title: 000134031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 5 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: -1403.27104101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2526 0.0787 4.2335 8.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9227 -137.7479 -142.6359 20.6599 -13.3990 -1.7519

JOB |

Energies

Energy Value Units
SCF Done: -1403.27101133 Eh
Zero-point correction 0.268765 Eh
Thermal correction to Energy 0.290532 Eh
Thermal correction to Enthalpy 0.291476 Eh
Thermal correction to Gibbs Free Energy 0.214432 Eh
Sum of electronic and zero-point Energies -1403.002246 Eh
Sum of electronic and thermal Energies -1402.980480 Eh
Sum of electronic and thermal Enthalpies -1402.979535 Eh
Sum of electronic and thermal Free Energies -1403.056579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1450 -0.7236 -4.3531 8.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4924 -137.6337 -141.7669 -19.0449 12.9888 -2.4957

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