GENERAL INFO

Title: 000272284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2S
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: -1278.01456654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7600 1.7765 0.5788 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8223 -126.2904 -147.7830 9.5554 2.1797 3.0767

JOB |

Energies

Energy Value Units
SCF Done: -1278.01452043 Eh
Zero-point correction 0.305139 Eh
Thermal correction to Energy 0.323013 Eh
Thermal correction to Enthalpy 0.323958 Eh
Thermal correction to Gibbs Free Energy 0.258309 Eh
Sum of electronic and zero-point Energies -1277.709382 Eh
Sum of electronic and thermal Energies -1277.691507 Eh
Sum of electronic and thermal Enthalpies -1277.690563 Eh
Sum of electronic and thermal Free Energies -1277.756212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6458 -1.8361 0.5302 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9758 -125.5975 -147.9766 9.4435 -1.4752 -2.4545

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