GENERAL INFO

Title: 000247423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2S
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: -1216.04633011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0882 -2.0277 0.6412 2.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9174 -117.5820 -127.3680 -4.2392 -0.6360 5.5304

JOB |

Energies

Energy Value Units
SCF Done: -1216.04632274 Eh
Zero-point correction 0.261547 Eh
Thermal correction to Energy 0.280895 Eh
Thermal correction to Enthalpy 0.281840 Eh
Thermal correction to Gibbs Free Energy 0.212833 Eh
Sum of electronic and zero-point Energies -1215.784775 Eh
Sum of electronic and thermal Energies -1215.765427 Eh
Sum of electronic and thermal Enthalpies -1215.764483 Eh
Sum of electronic and thermal Free Energies -1215.833490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1106 -2.1116 0.1241 2.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1581 -122.4682 -122.9425 3.8506 -0.8130 -6.8593

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