GENERAL INFO

Title: 000115915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 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: -1125.79307676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6310 -1.4986 0.9271 4.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6074 -116.3430 -110.8469 6.7840 -0.8785 1.8025

JOB |

Energies

Energy Value Units
SCF Done: -1125.79305525 Eh
Zero-point correction 0.280057 Eh
Thermal correction to Energy 0.296824 Eh
Thermal correction to Enthalpy 0.297768 Eh
Thermal correction to Gibbs Free Energy 0.231695 Eh
Sum of electronic and zero-point Energies -1125.512999 Eh
Sum of electronic and thermal Energies -1125.496231 Eh
Sum of electronic and thermal Enthalpies -1125.495287 Eh
Sum of electronic and thermal Free Energies -1125.561360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6732 1.6632 -0.1742 4.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7175 -117.3859 -110.9068 5.1205 -3.0760 2.0962

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