GENERAL INFO

Title: 000062986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 4 O 4 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: -1424.98106054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0536 8.2918 7.1490 11.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7063 -143.5081 -140.5656 -14.6600 -10.3668 -6.3009

JOB |

Energies

Energy Value Units
SCF Done: -1424.98102353 Eh
Zero-point correction 0.349371 Eh
Thermal correction to Energy 0.373702 Eh
Thermal correction to Enthalpy 0.374646 Eh
Thermal correction to Gibbs Free Energy 0.293415 Eh
Sum of electronic and zero-point Energies -1424.631652 Eh
Sum of electronic and thermal Energies -1424.607321 Eh
Sum of electronic and thermal Enthalpies -1424.606377 Eh
Sum of electronic and thermal Free Energies -1424.687609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2439 1.2388 -10.2245 11.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3005 -134.0272 -142.2291 -7.5973 13.7013 16.5929

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