GENERAL INFO

Title: 000247636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2S2
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: -1520.18935284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.9484 -0.0747 0.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6655 -120.7910 -137.3511 -0.0011 0.0069 -1.0509

JOB |

Energies

Energy Value Units
SCF Done: -1520.18936841 Eh
Zero-point correction 0.214109 Eh
Thermal correction to Energy 0.230151 Eh
Thermal correction to Enthalpy 0.231095 Eh
Thermal correction to Gibbs Free Energy 0.168575 Eh
Sum of electronic and zero-point Energies -1519.975259 Eh
Sum of electronic and thermal Energies -1519.959217 Eh
Sum of electronic and thermal Enthalpies -1519.958273 Eh
Sum of electronic and thermal Free Energies -1520.020793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9511 0.0156 0.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6647 -121.2947 -137.4190 0.0000 0.0000 0.0134

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