GENERAL INFO

Title: 000238678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145316
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: -1496.31847875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7241 1.0675 3.2958 9.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4809 -160.3214 -139.8610 2.0732 6.6503 2.8578

JOB |

Energies

Energy Value Units
SCF Done: -1496.31844332 Eh
Zero-point correction 0.274443 Eh
Thermal correction to Energy 0.296597 Eh
Thermal correction to Enthalpy 0.297542 Eh
Thermal correction to Gibbs Free Energy 0.216692 Eh
Sum of electronic and zero-point Energies -1496.044000 Eh
Sum of electronic and thermal Energies -1496.021846 Eh
Sum of electronic and thermal Enthalpies -1496.020902 Eh
Sum of electronic and thermal Free Energies -1496.101751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7875 -1.7205 -2.8176 9.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6439 -156.7385 -143.4845 -3.7953 -6.1562 8.2282

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