GENERAL INFO

Title: 000240364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O4S
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: -1459.47051242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8812 -0.2427 -3.8816 3.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8048 -113.9977 -153.3094 11.0655 2.1790 11.5836

JOB |

Energies

Energy Value Units
SCF Done: -1459.47045572 Eh
Zero-point correction 0.288462 Eh
Thermal correction to Energy 0.312141 Eh
Thermal correction to Enthalpy 0.313085 Eh
Thermal correction to Gibbs Free Energy 0.233344 Eh
Sum of electronic and zero-point Energies -1459.181994 Eh
Sum of electronic and thermal Energies -1459.158315 Eh
Sum of electronic and thermal Enthalpies -1459.157371 Eh
Sum of electronic and thermal Free Energies -1459.237112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7703 -1.6942 -3.1454 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0958 -109.1773 -154.4210 8.4488 1.2556 -5.2287

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