GENERAL INFO

Title: 000291442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O4S
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: -1535.58388104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5850 -0.8941 1.5693 8.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4847 -146.9348 -155.5201 1.7876 -2.0302 0.3259

JOB |

Energies

Energy Value Units
SCF Done: -1535.58387021 Eh
Zero-point correction 0.302756 Eh
Thermal correction to Energy 0.326360 Eh
Thermal correction to Enthalpy 0.327304 Eh
Thermal correction to Gibbs Free Energy 0.245248 Eh
Sum of electronic and zero-point Energies -1535.281115 Eh
Sum of electronic and thermal Energies -1535.257510 Eh
Sum of electronic and thermal Enthalpies -1535.256566 Eh
Sum of electronic and thermal Free Energies -1535.338622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6231 -0.5584 -1.5148 8.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6731 -146.9864 -155.2203 -5.7207 -2.1505 -0.5328

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