GENERAL INFO

Title: 000290683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4S
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: -1344.23869048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5411 -0.4561 -0.7584 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9499 -118.7760 -131.6139 0.9622 2.6620 -4.1452

JOB |

Energies

Energy Value Units
SCF Done: -1344.23872955 Eh
Zero-point correction 0.254447 Eh
Thermal correction to Energy 0.273514 Eh
Thermal correction to Enthalpy 0.274458 Eh
Thermal correction to Gibbs Free Energy 0.206032 Eh
Sum of electronic and zero-point Energies -1343.984282 Eh
Sum of electronic and thermal Energies -1343.965216 Eh
Sum of electronic and thermal Enthalpies -1343.964272 Eh
Sum of electronic and thermal Free Energies -1344.032698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5956 -0.6054 0.1594 3.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5773 -131.7337 -118.9932 -0.9511 0.7322 4.5147

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