GENERAL INFO

Title: 000054999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1330.20657694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3553 -3.5812 -0.3807 5.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9608 -134.9800 -135.3651 17.3491 -11.1782 -1.5137

JOB |

Energies

Energy Value Units
SCF Done: -1330.20653167 Eh
Zero-point correction 0.282443 Eh
Thermal correction to Energy 0.301879 Eh
Thermal correction to Enthalpy 0.302823 Eh
Thermal correction to Gibbs Free Energy 0.232317 Eh
Sum of electronic and zero-point Energies -1329.924089 Eh
Sum of electronic and thermal Energies -1329.904653 Eh
Sum of electronic and thermal Enthalpies -1329.903708 Eh
Sum of electronic and thermal Free Energies -1329.974215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2622 3.6590 -0.6171 5.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2505 -133.8220 -137.2311 15.9303 4.3054 -0.6492

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