GENERAL INFO

Title: 000224958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4S
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: -1388.55266859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 1.8594 -1.0581 2.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7264 -163.6702 -151.3809 -7.4372 -14.0377 9.9619

JOB |

Energies

Energy Value Units
SCF Done: -1388.55265349 Eh
Zero-point correction 0.334395 Eh
Thermal correction to Energy 0.356513 Eh
Thermal correction to Enthalpy 0.357457 Eh
Thermal correction to Gibbs Free Energy 0.280437 Eh
Sum of electronic and zero-point Energies -1388.218258 Eh
Sum of electronic and thermal Energies -1388.196140 Eh
Sum of electronic and thermal Enthalpies -1388.195196 Eh
Sum of electronic and thermal Free Energies -1388.272217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 -2.1385 0.0313 2.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4634 -170.4654 -148.0828 0.0591 14.5911 0.1506

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