GENERAL INFO

Title: 000107279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.257798001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2591 -1.2517 -0.0013 5.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4889 -85.1567 -83.6985 -5.7762 -0.0050 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -880.257952399 Eh
Zero-point correction 0.238807 Eh
Thermal correction to Energy 0.249657 Eh
Thermal correction to Enthalpy 0.250601 Eh
Thermal correction to Gibbs Free Energy 0.199382 Eh
Sum of electronic and zero-point Energies -880.019146 Eh
Sum of electronic and thermal Energies -880.008296 Eh
Sum of electronic and thermal Enthalpies -880.007352 Eh
Sum of electronic and thermal Free Energies -880.058571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4060 -0.0011 0.0000 5.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7125 -83.6961 -83.6977 -0.0009 0.0001 0.0005

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