GENERAL INFO

Title: 000055257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 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: -1424.69658214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1376 0.3973 0.8257 1.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6681 -146.0035 -144.4073 -10.9586 -5.2399 -6.0317

JOB |

Energies

Energy Value Units
SCF Done: -1424.69658705 Eh
Zero-point correction 0.326013 Eh
Thermal correction to Energy 0.348445 Eh
Thermal correction to Enthalpy 0.349390 Eh
Thermal correction to Gibbs Free Energy 0.272677 Eh
Sum of electronic and zero-point Energies -1424.370574 Eh
Sum of electronic and thermal Energies -1424.348142 Eh
Sum of electronic and thermal Enthalpies -1424.347197 Eh
Sum of electronic and thermal Free Energies -1424.423910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0610 -0.2136 0.9808 1.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3825 -138.9358 -148.3798 -8.7531 10.0415 2.9928

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