GENERAL INFO

Title: 000278319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N5OS
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: -1517.79956519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0840 -4.7209 -0.0719 4.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8656 -145.3906 -160.8343 26.9874 -2.7187 -7.3134

JOB |

Energies

Energy Value Units
SCF Done: -1517.79957923 Eh
Zero-point correction 0.331764 Eh
Thermal correction to Energy 0.354635 Eh
Thermal correction to Enthalpy 0.355580 Eh
Thermal correction to Gibbs Free Energy 0.275248 Eh
Sum of electronic and zero-point Energies -1517.467815 Eh
Sum of electronic and thermal Energies -1517.444944 Eh
Sum of electronic and thermal Enthalpies -1517.444000 Eh
Sum of electronic and thermal Free Energies -1517.524331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6495 3.9834 -0.7588 4.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1464 -158.6303 -162.2544 18.5436 -0.5704 3.7074

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