GENERAL INFO

Title: 000292047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O4S
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: -1455.79198591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6714 4.4506 -0.4403 5.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1075 -141.4488 -152.3920 -9.3758 19.0236 -6.3539

JOB |

Energies

Energy Value Units
SCF Done: -1455.79198282 Eh
Zero-point correction 0.218386 Eh
Thermal correction to Energy 0.241004 Eh
Thermal correction to Enthalpy 0.241948 Eh
Thermal correction to Gibbs Free Energy 0.163144 Eh
Sum of electronic and zero-point Energies -1455.573597 Eh
Sum of electronic and thermal Energies -1455.550979 Eh
Sum of electronic and thermal Enthalpies -1455.550034 Eh
Sum of electronic and thermal Free Energies -1455.628839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6870 4.2589 1.3207 5.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7748 -138.4605 -155.3931 -18.1566 13.4676 -0.6197

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