GENERAL INFO

Title: 000134049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68012
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: -1403.26431858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4808 2.9326 1.0150 6.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6325 -135.0340 -133.8113 15.4574 -28.4791 -7.3286

JOB |

Energies

Energy Value Units
SCF Done: -1403.26432005 Eh
Zero-point correction 0.267339 Eh
Thermal correction to Energy 0.289024 Eh
Thermal correction to Enthalpy 0.289969 Eh
Thermal correction to Gibbs Free Energy 0.211614 Eh
Sum of electronic and zero-point Energies -1402.996981 Eh
Sum of electronic and thermal Energies -1402.975296 Eh
Sum of electronic and thermal Enthalpies -1402.974351 Eh
Sum of electronic and thermal Free Energies -1403.052706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5210 -3.0122 0.3455 6.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5493 -138.8475 -131.3610 8.4351 31.1358 5.4759

Report data Creative Commons License
This HTML file Creative Commons License