GENERAL INFO

Title: 000271246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NOS
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: -1106.44756556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9866 -4.9676 -0.5492 5.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9302 -111.4382 -114.1960 15.0080 2.4550 2.5284

JOB |

Energies

Energy Value Units
SCF Done: -1106.44757936 Eh
Zero-point correction 0.236653 Eh
Thermal correction to Energy 0.251838 Eh
Thermal correction to Enthalpy 0.252782 Eh
Thermal correction to Gibbs Free Energy 0.193460 Eh
Sum of electronic and zero-point Energies -1106.210927 Eh
Sum of electronic and thermal Energies -1106.195742 Eh
Sum of electronic and thermal Enthalpies -1106.194797 Eh
Sum of electronic and thermal Free Energies -1106.254119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1296 -4.8754 0.9532 5.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2288 -110.6373 -113.8132 -14.0124 3.7820 -2.6756

Report data Creative Commons License
This HTML file Creative Commons License