GENERAL INFO

Title: 000231927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NS
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: -840.974422350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4820 0.0006 -0.0352 0.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7678 -69.2787 -83.0253 0.0372 -0.4724 -0.1981

JOB |

Energies

Energy Value Units
SCF Done: -840.974436836 Eh
Zero-point correction 0.207812 Eh
Thermal correction to Energy 0.218617 Eh
Thermal correction to Enthalpy 0.219562 Eh
Thermal correction to Gibbs Free Energy 0.170481 Eh
Sum of electronic and zero-point Energies -840.766625 Eh
Sum of electronic and thermal Energies -840.755819 Eh
Sum of electronic and thermal Enthalpies -840.754875 Eh
Sum of electronic and thermal Free Energies -840.803956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4821 0.0031 -0.0362 0.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3359 -69.2929 -83.0106 0.1420 0.4794 0.4668

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