GENERAL INFO

Title: 000190719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 1 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: -1102.82114180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8590 5.5342 -2.3499 6.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7801 -109.7929 -108.5001 -4.1963 2.1625 -5.4266

JOB |

Energies

Energy Value Units
SCF Done: -1102.82109924 Eh
Zero-point correction 0.253735 Eh
Thermal correction to Energy 0.270723 Eh
Thermal correction to Enthalpy 0.271667 Eh
Thermal correction to Gibbs Free Energy 0.205894 Eh
Sum of electronic and zero-point Energies -1102.567364 Eh
Sum of electronic and thermal Energies -1102.550376 Eh
Sum of electronic and thermal Enthalpies -1102.549432 Eh
Sum of electronic and thermal Free Energies -1102.615205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 -4.8195 -3.6336 6.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3873 -103.0122 -115.7320 2.8985 1.8993 1.5453

Report data Creative Commons License
This HTML file Creative Commons License