GENERAL INFO

Title: 000229212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O4S
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: -1496.21091353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0215 7.0858 -5.7062 9.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5237 -141.4342 -145.6232 -41.2637 -21.2587 -12.3206

JOB |

Energies

Energy Value Units
SCF Done: -1496.21086474 Eh
Zero-point correction 0.271438 Eh
Thermal correction to Energy 0.294688 Eh
Thermal correction to Enthalpy 0.295632 Eh
Thermal correction to Gibbs Free Energy 0.214242 Eh
Sum of electronic and zero-point Energies -1495.939427 Eh
Sum of electronic and thermal Energies -1495.916177 Eh
Sum of electronic and thermal Enthalpies -1495.915233 Eh
Sum of electronic and thermal Free Energies -1495.996623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2356 8.5716 -0.6987 9.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6303 -130.1028 -152.5046 19.8898 -43.4351 4.8460

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