GENERAL INFO

Title: 000284830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2S
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: -1361.28655984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6254 -0.7291 1.6768 2.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9059 -149.5147 -156.6827 0.6651 3.9826 -1.6575

JOB |

Energies

Energy Value Units
SCF Done: -1361.28653657 Eh
Zero-point correction 0.445758 Eh
Thermal correction to Energy 0.470173 Eh
Thermal correction to Enthalpy 0.471117 Eh
Thermal correction to Gibbs Free Energy 0.391920 Eh
Sum of electronic and zero-point Energies -1360.840779 Eh
Sum of electronic and thermal Energies -1360.816364 Eh
Sum of electronic and thermal Enthalpies -1360.815419 Eh
Sum of electronic and thermal Free Energies -1360.894616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6050 -0.8726 -1.6267 2.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0934 -149.3951 -156.5631 -0.6357 4.0415 1.2804

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