GENERAL INFO

Title: 000280865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N5O3S
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: -1475.27666310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9130 -6.0738 3.0154 10.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7691 -140.6024 -153.9859 -5.2275 -40.9477 -1.1410

JOB |

Energies

Energy Value Units
SCF Done: -1475.27666021 Eh
Zero-point correction 0.265284 Eh
Thermal correction to Energy 0.286907 Eh
Thermal correction to Enthalpy 0.287851 Eh
Thermal correction to Gibbs Free Energy 0.212399 Eh
Sum of electronic and zero-point Energies -1475.011377 Eh
Sum of electronic and thermal Energies -1474.989753 Eh
Sum of electronic and thermal Enthalpies -1474.988809 Eh
Sum of electronic and thermal Free Energies -1475.064261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5250 5.4962 -4.6654 10.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6328 -143.2131 -149.0577 17.0561 37.1799 -4.0712

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