GENERAL INFO

Title: 000227338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2S
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: -1280.39200238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3993 -1.3728 0.3796 1.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8145 -138.2343 -140.5981 3.1437 -0.4527 -3.1738

JOB |

Energies

Energy Value Units
SCF Done: -1280.39203676 Eh
Zero-point correction 0.347297 Eh
Thermal correction to Energy 0.367732 Eh
Thermal correction to Enthalpy 0.368676 Eh
Thermal correction to Gibbs Free Energy 0.296770 Eh
Sum of electronic and zero-point Energies -1280.044739 Eh
Sum of electronic and thermal Energies -1280.024304 Eh
Sum of electronic and thermal Enthalpies -1280.023360 Eh
Sum of electronic and thermal Free Energies -1280.095267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1398 1.4364 0.3160 1.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9971 -138.6308 -140.0406 -1.9964 3.7060 2.5148

Report data Creative Commons License
This HTML file Creative Commons License