GENERAL INFO

Title: 000236500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136358
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: -1496.68721501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9384 -1.8457 -0.3222 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3861 -138.8285 -146.4285 -5.5944 14.9176 2.1566

JOB |

Energies

Energy Value Units
SCF Done: -1496.68724203 Eh
Zero-point correction 0.289698 Eh
Thermal correction to Energy 0.311044 Eh
Thermal correction to Enthalpy 0.311988 Eh
Thermal correction to Gibbs Free Energy 0.237700 Eh
Sum of electronic and zero-point Energies -1496.397545 Eh
Sum of electronic and thermal Energies -1496.376198 Eh
Sum of electronic and thermal Enthalpies -1496.375254 Eh
Sum of electronic and thermal Free Energies -1496.449542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8807 -1.8496 -0.4411 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8510 -139.1112 -147.2124 -1.2912 15.8377 1.7202

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