GENERAL INFO

Title: 000173990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 2 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.02260282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5720 -1.1373 -0.7396 6.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4870 -78.6170 -103.9320 4.7367 -2.8762 4.5576

JOB |

Energies

Energy Value Units
SCF Done: -1012.02260611 Eh
Zero-point correction 0.275573 Eh
Thermal correction to Energy 0.291440 Eh
Thermal correction to Enthalpy 0.292384 Eh
Thermal correction to Gibbs Free Energy 0.230202 Eh
Sum of electronic and zero-point Energies -1011.747033 Eh
Sum of electronic and thermal Energies -1011.731166 Eh
Sum of electronic and thermal Enthalpies -1011.730222 Eh
Sum of electronic and thermal Free Energies -1011.792404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8902 1.9938 -0.1859 5.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0583 -78.9599 -103.5800 2.0223 -0.4399 -5.8035

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