GENERAL INFO

Title: 000262552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O2S
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: -1386.66075933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0789 -1.6794 -0.7202 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1033 -153.3913 -146.5146 -6.4500 -5.1246 -12.2442

JOB |

Energies

Energy Value Units
SCF Done: -1386.66077107 Eh
Zero-point correction 0.319705 Eh
Thermal correction to Energy 0.342147 Eh
Thermal correction to Enthalpy 0.343091 Eh
Thermal correction to Gibbs Free Energy 0.263573 Eh
Sum of electronic and zero-point Energies -1386.341066 Eh
Sum of electronic and thermal Energies -1386.318624 Eh
Sum of electronic and thermal Enthalpies -1386.317680 Eh
Sum of electronic and thermal Free Energies -1386.397198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0826 1.6858 -0.7043 1.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6902 -151.8223 -146.3824 -10.3555 5.8076 11.7017

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