GENERAL INFO

Title: 000260984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2S2
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: -1752.04087170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1880 -0.2623 1.7449 2.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2559 -142.2584 -167.0926 -2.2806 -3.1208 2.0416

JOB |

Energies

Energy Value Units
SCF Done: -1752.04087755 Eh
Zero-point correction 0.312116 Eh
Thermal correction to Energy 0.334419 Eh
Thermal correction to Enthalpy 0.335363 Eh
Thermal correction to Gibbs Free Energy 0.256977 Eh
Sum of electronic and zero-point Energies -1751.728761 Eh
Sum of electronic and thermal Energies -1751.706459 Eh
Sum of electronic and thermal Enthalpies -1751.705515 Eh
Sum of electronic and thermal Free Energies -1751.783900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0522 0.3798 1.8094 2.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1159 -142.5907 -166.2233 -1.9392 4.9252 -1.2856

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