GENERAL INFO

Title: 000271501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NS
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: -839.761280719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5190 0.0188 -2.7827 5.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9314 -71.9381 -81.6234 -0.1590 0.2915 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -839.761281407 Eh
Zero-point correction 0.181443 Eh
Thermal correction to Energy 0.193001 Eh
Thermal correction to Enthalpy 0.193945 Eh
Thermal correction to Gibbs Free Energy 0.140857 Eh
Sum of electronic and zero-point Energies -839.579839 Eh
Sum of electronic and thermal Energies -839.568281 Eh
Sum of electronic and thermal Enthalpies -839.567337 Eh
Sum of electronic and thermal Free Energies -839.620424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5251 0.0083 -2.7727 5.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7572 -71.9377 -81.0026 -0.0450 0.3231 0.0517

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