GENERAL INFO

Title: 000296272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NS
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: -879.014406509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6093 -1.0698 2.6411 2.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9372 -97.9466 -85.1438 -5.8238 -3.4913 8.1926

JOB |

Energies

Energy Value Units
SCF Done: -879.014381373 Eh
Zero-point correction 0.209110 Eh
Thermal correction to Energy 0.223064 Eh
Thermal correction to Enthalpy 0.224008 Eh
Thermal correction to Gibbs Free Energy 0.165410 Eh
Sum of electronic and zero-point Energies -878.805271 Eh
Sum of electronic and thermal Energies -878.791317 Eh
Sum of electronic and thermal Enthalpies -878.790373 Eh
Sum of electronic and thermal Free Energies -878.848971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3178 -2.5666 1.3430 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9257 -100.6563 -82.4660 -6.2191 -5.8097 -4.5288

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