GENERAL INFO

Title: 000231196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NOS
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: -1030.21405719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4604 -1.8745 2.3373 3.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8311 -102.7975 -103.6529 -3.4610 0.7362 8.2837

JOB |

Energies

Energy Value Units
SCF Done: -1030.21405307 Eh
Zero-point correction 0.223700 Eh
Thermal correction to Energy 0.238438 Eh
Thermal correction to Enthalpy 0.239382 Eh
Thermal correction to Gibbs Free Energy 0.179448 Eh
Sum of electronic and zero-point Energies -1029.990353 Eh
Sum of electronic and thermal Energies -1029.975615 Eh
Sum of electronic and thermal Enthalpies -1029.974671 Eh
Sum of electronic and thermal Free Energies -1030.034605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3363 -2.7703 1.1838 3.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1136 -106.8702 -98.5061 3.0379 -3.7108 6.5547

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