GENERAL INFO

Title: 000227341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143287
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: -1280.39595303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0747 -1.1078 0.8881 2.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8031 -135.4049 -144.7361 -0.0411 -2.2611 -3.6782

JOB |

Energies

Energy Value Units
SCF Done: -1280.39591751 Eh
Zero-point correction 0.347519 Eh
Thermal correction to Energy 0.367880 Eh
Thermal correction to Enthalpy 0.368825 Eh
Thermal correction to Gibbs Free Energy 0.296448 Eh
Sum of electronic and zero-point Energies -1280.048398 Eh
Sum of electronic and thermal Energies -1280.028037 Eh
Sum of electronic and thermal Enthalpies -1280.027093 Eh
Sum of electronic and thermal Free Energies -1280.099470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1938 -0.8504 -0.8845 2.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5063 -135.4160 -144.4572 1.5162 -2.4009 3.7657

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