GENERAL INFO

Title: 000295705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2S
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: -1293.34529968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4605 1.7018 1.3218 3.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3406 -116.0314 -127.4573 16.9748 4.4386 -5.1199

JOB |

Energies

Energy Value Units
SCF Done: -1293.34532299 Eh
Zero-point correction 0.296583 Eh
Thermal correction to Energy 0.317455 Eh
Thermal correction to Enthalpy 0.318399 Eh
Thermal correction to Gibbs Free Energy 0.242415 Eh
Sum of electronic and zero-point Energies -1293.048740 Eh
Sum of electronic and thermal Energies -1293.027868 Eh
Sum of electronic and thermal Enthalpies -1293.026924 Eh
Sum of electronic and thermal Free Energies -1293.102908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3479 -2.8533 -0.8608 3.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1848 -134.5206 -125.3607 -15.0016 1.2876 -4.7234

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