GENERAL INFO

Title: 000166779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1123.38957814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5859 -1.1443 -0.0552 1.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6583 -105.4014 -125.5805 -6.8063 -0.7986 1.5506

JOB |

Energies

Energy Value Units
SCF Done: -1123.38956504 Eh
Zero-point correction 0.233570 Eh
Thermal correction to Energy 0.249239 Eh
Thermal correction to Enthalpy 0.250183 Eh
Thermal correction to Gibbs Free Energy 0.187033 Eh
Sum of electronic and zero-point Energies -1123.155995 Eh
Sum of electronic and thermal Energies -1123.140326 Eh
Sum of electronic and thermal Enthalpies -1123.139382 Eh
Sum of electronic and thermal Free Energies -1123.202532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6028 -1.1362 -0.0364 1.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4102 -105.0888 -125.7006 6.7253 -0.1756 0.0647

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