GENERAL INFO

Title: 000294715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O4S2
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: -1533.24161823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 2.3061 0.0464 2.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5860 -101.9942 -111.4902 -0.1526 -29.3774 0.1726

JOB |

Energies

Energy Value Units
SCF Done: -1533.24160967 Eh
Zero-point correction 0.187442 Eh
Thermal correction to Energy 0.205390 Eh
Thermal correction to Enthalpy 0.206335 Eh
Thermal correction to Gibbs Free Energy 0.142005 Eh
Sum of electronic and zero-point Energies -1533.054168 Eh
Sum of electronic and thermal Energies -1533.036219 Eh
Sum of electronic and thermal Enthalpies -1533.035275 Eh
Sum of electronic and thermal Free Energies -1533.099605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 2.3062 0.0450 2.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4439 -101.4462 -112.6320 -0.1681 -29.5123 0.1876

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