GENERAL INFO

Title: 000116406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1181.26435261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9594 0.1459 -1.6325 8.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3635 -121.5319 -121.9277 -12.5496 12.1552 -1.2823

JOB |

Energies

Energy Value Units
SCF Done: -1181.26435742 Eh
Zero-point correction 0.308115 Eh
Thermal correction to Energy 0.327298 Eh
Thermal correction to Enthalpy 0.328243 Eh
Thermal correction to Gibbs Free Energy 0.259106 Eh
Sum of electronic and zero-point Energies -1180.956242 Eh
Sum of electronic and thermal Energies -1180.937059 Eh
Sum of electronic and thermal Enthalpies -1180.936115 Eh
Sum of electronic and thermal Free Energies -1181.005251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9458 -0.0711 1.7017 8.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4933 -120.7431 -122.3659 11.9691 12.3787 1.5660

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