GENERAL INFO

Title: 000271671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O5S
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: -1496.62440905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9444 3.5351 -2.8858 6.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2659 -145.6630 -145.9378 8.9157 7.8106 -0.5970

JOB |

Energies

Energy Value Units
SCF Done: -1496.62442133 Eh
Zero-point correction 0.288957 Eh
Thermal correction to Energy 0.312634 Eh
Thermal correction to Enthalpy 0.313578 Eh
Thermal correction to Gibbs Free Energy 0.235943 Eh
Sum of electronic and zero-point Energies -1496.335465 Eh
Sum of electronic and thermal Energies -1496.311788 Eh
Sum of electronic and thermal Enthalpies -1496.310843 Eh
Sum of electronic and thermal Free Energies -1496.388478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0543 3.3379 2.9306 6.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1697 -145.5988 -146.3046 -7.5013 7.4526 1.1080

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