GENERAL INFO

Title: 000260993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2S
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: -1161.92841785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 -0.1062 -0.3178 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8011 -128.4024 -110.8285 -3.1666 -2.6134 1.6000

JOB |

Energies

Energy Value Units
SCF Done: -1161.92846079 Eh
Zero-point correction 0.268859 Eh
Thermal correction to Energy 0.285925 Eh
Thermal correction to Enthalpy 0.286869 Eh
Thermal correction to Gibbs Free Energy 0.224239 Eh
Sum of electronic and zero-point Energies -1161.659602 Eh
Sum of electronic and thermal Energies -1161.642536 Eh
Sum of electronic and thermal Enthalpies -1161.641592 Eh
Sum of electronic and thermal Free Energies -1161.704222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9278 0.0931 0.5095 2.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0743 -128.3902 -111.2349 3.4681 1.7075 1.3088

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