GENERAL INFO

Title: 000128039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 2 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: -1217.20040969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4898 -1.5788 2.5770 3.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7833 -126.5149 -119.3371 9.6981 -4.4418 -0.4943

JOB |

Energies

Energy Value Units
SCF Done: -1217.20043790 Eh
Zero-point correction 0.284102 Eh
Thermal correction to Energy 0.304234 Eh
Thermal correction to Enthalpy 0.305178 Eh
Thermal correction to Gibbs Free Energy 0.232421 Eh
Sum of electronic and zero-point Energies -1216.916336 Eh
Sum of electronic and thermal Energies -1216.896204 Eh
Sum of electronic and thermal Enthalpies -1216.895260 Eh
Sum of electronic and thermal Free Energies -1216.968017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6738 1.8304 2.2789 3.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6863 -127.9039 -120.3630 7.3708 2.1724 0.8937

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