GENERAL INFO

Title: 000270975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N10O2S
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: -1675.38906525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6476 -3.1792 4.3066 8.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8141 -144.5823 -175.8652 -13.7487 26.2875 -0.9188

JOB |

Energies

Energy Value Units
SCF Done: -1675.38907274 Eh
Zero-point correction 0.319796 Eh
Thermal correction to Energy 0.345158 Eh
Thermal correction to Enthalpy 0.346102 Eh
Thermal correction to Gibbs Free Energy 0.261338 Eh
Sum of electronic and zero-point Energies -1675.069277 Eh
Sum of electronic and thermal Energies -1675.043915 Eh
Sum of electronic and thermal Enthalpies -1675.042971 Eh
Sum of electronic and thermal Free Energies -1675.127735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4256 6.2422 -2.1066 8.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8346 -162.6261 -167.5504 21.8070 -9.5057 16.0122

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