GENERAL INFO

Title: 000295673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186903
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: -1293.35286501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0056 3.1499 -0.1100 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1844 -131.0027 -134.1212 -17.7075 -3.2909 1.9056

JOB |

Energies

Energy Value Units
SCF Done: -1293.35287986 Eh
Zero-point correction 0.295605 Eh
Thermal correction to Energy 0.315887 Eh
Thermal correction to Enthalpy 0.316831 Eh
Thermal correction to Gibbs Free Energy 0.244919 Eh
Sum of electronic and zero-point Energies -1293.057275 Eh
Sum of electronic and thermal Energies -1293.036993 Eh
Sum of electronic and thermal Enthalpies -1293.036048 Eh
Sum of electronic and thermal Free Energies -1293.107961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7866 -3.2092 0.1659 3.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3369 -131.6567 -134.4779 15.4003 0.6563 0.2812

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