GENERAL INFO

Title: 000269341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O2S2
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: -1782.25669947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0473 3.0660 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2047 -156.9306 -156.8069 20.5884 -0.3504 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -1782.25667654 Eh
Zero-point correction 0.273902 Eh
Thermal correction to Energy 0.296955 Eh
Thermal correction to Enthalpy 0.297900 Eh
Thermal correction to Gibbs Free Energy 0.216401 Eh
Sum of electronic and zero-point Energies -1781.982774 Eh
Sum of electronic and thermal Energies -1781.959721 Eh
Sum of electronic and thermal Enthalpies -1781.958777 Eh
Sum of electronic and thermal Free Energies -1782.040276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -0.2034 3.0597 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0227 -157.1193 -158.6498 20.3626 1.3354 0.1136

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