GENERAL INFO

Title: 000226976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O2S
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: -1178.94507810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 6.0999 -3.4641 7.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9239 -99.5512 -116.6681 25.1864 -7.5530 8.0506

JOB |

Energies

Energy Value Units
SCF Done: -1178.94505962 Eh
Zero-point correction 0.272432 Eh
Thermal correction to Energy 0.293106 Eh
Thermal correction to Enthalpy 0.294050 Eh
Thermal correction to Gibbs Free Energy 0.220896 Eh
Sum of electronic and zero-point Energies -1178.672628 Eh
Sum of electronic and thermal Energies -1178.651953 Eh
Sum of electronic and thermal Enthalpies -1178.651009 Eh
Sum of electronic and thermal Free Energies -1178.724164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6457 5.2612 -4.3390 7.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4019 -108.9420 -121.0604 17.9211 -6.7217 9.8208

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