GENERAL INFO

Title: 000051740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 3 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: -1216.26623816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2372 0.2982 -4.9959 5.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5532 -108.9339 -146.2189 9.5277 2.8786 -8.2228

JOB |

Energies

Energy Value Units
SCF Done: -1216.26616514 Eh
Zero-point correction 0.274103 Eh
Thermal correction to Energy 0.294692 Eh
Thermal correction to Enthalpy 0.295636 Eh
Thermal correction to Gibbs Free Energy 0.222983 Eh
Sum of electronic and zero-point Energies -1215.992062 Eh
Sum of electronic and thermal Energies -1215.971473 Eh
Sum of electronic and thermal Enthalpies -1215.970529 Eh
Sum of electronic and thermal Free Energies -1216.043182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5004 -4.3434 -1.9971 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2913 -140.1900 -110.2537 22.6715 6.1652 -3.6789

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