GENERAL INFO

Title: 000171235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -993.614118190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0935 -0.3459 0.2880 6.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6456 -74.8448 -102.5071 -2.3947 2.1786 0.7019

JOB |

Energies

Energy Value Units
SCF Done: -993.614124876 Eh
Zero-point correction 0.242424 Eh
Thermal correction to Energy 0.256525 Eh
Thermal correction to Enthalpy 0.257469 Eh
Thermal correction to Gibbs Free Energy 0.201740 Eh
Sum of electronic and zero-point Energies -993.371701 Eh
Sum of electronic and thermal Energies -993.357600 Eh
Sum of electronic and thermal Enthalpies -993.356656 Eh
Sum of electronic and thermal Free Energies -993.412385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0104 0.4262 -0.3631 5.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0909 -74.9490 -102.4383 1.0225 2.1505 -1.5022

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