GENERAL INFO

Title: 000293063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O3S
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: -1292.19340482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1619 0.1516 -3.6327 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6023 -116.3053 -123.5188 -30.7612 -4.1167 -5.3448

JOB |

Energies

Energy Value Units
SCF Done: -1292.19335986 Eh
Zero-point correction 0.283550 Eh
Thermal correction to Energy 0.304728 Eh
Thermal correction to Enthalpy 0.305672 Eh
Thermal correction to Gibbs Free Energy 0.231650 Eh
Sum of electronic and zero-point Energies -1291.909810 Eh
Sum of electronic and thermal Energies -1291.888632 Eh
Sum of electronic and thermal Enthalpies -1291.887687 Eh
Sum of electronic and thermal Free Energies -1291.961710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1680 -0.8239 3.5332 6.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2913 -113.9139 -124.6335 30.0657 7.9125 -4.1460

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