GENERAL INFO

Title: 000184589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112572
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: -1330.14856620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4527 3.1972 1.7490 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0903 -138.1655 -124.2439 -0.9492 -1.1257 3.3794

JOB |

Energies

Energy Value Units
SCF Done: -1330.14860989 Eh
Zero-point correction 0.280827 Eh
Thermal correction to Energy 0.301072 Eh
Thermal correction to Enthalpy 0.302017 Eh
Thermal correction to Gibbs Free Energy 0.228027 Eh
Sum of electronic and zero-point Energies -1329.867783 Eh
Sum of electronic and thermal Energies -1329.847538 Eh
Sum of electronic and thermal Enthalpies -1329.846593 Eh
Sum of electronic and thermal Free Energies -1329.920583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 -3.4245 -1.2957 3.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9902 -135.2277 -125.2442 1.0074 -0.5389 6.1801

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