GENERAL INFO

Title: 000228802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4O5S
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: -1265.91411536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4493 -1.1550 -2.2414 3.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8521 -126.0867 -101.8472 6.1193 -9.1769 -3.0578

JOB |

Energies

Energy Value Units
SCF Done: -1265.91404302 Eh
Zero-point correction 0.212181 Eh
Thermal correction to Energy 0.229562 Eh
Thermal correction to Enthalpy 0.230506 Eh
Thermal correction to Gibbs Free Energy 0.164593 Eh
Sum of electronic and zero-point Energies -1265.701862 Eh
Sum of electronic and thermal Energies -1265.684481 Eh
Sum of electronic and thermal Enthalpies -1265.683537 Eh
Sum of electronic and thermal Free Energies -1265.749450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2977 -1.7927 -1.9659 3.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3565 -126.7018 -101.2056 4.2871 -8.9867 3.3893

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