GENERAL INFO

Title: 000242460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O4S2
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: -1724.72786175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6260 -4.8188 -9.3490 11.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1996 -127.6880 -146.7295 -24.8226 3.9258 -9.0839

JOB |

Energies

Energy Value Units
SCF Done: -1724.72787836 Eh
Zero-point correction 0.240955 Eh
Thermal correction to Energy 0.262593 Eh
Thermal correction to Enthalpy 0.263537 Eh
Thermal correction to Gibbs Free Energy 0.189128 Eh
Sum of electronic and zero-point Energies -1724.486923 Eh
Sum of electronic and thermal Energies -1724.465286 Eh
Sum of electronic and thermal Enthalpies -1724.464341 Eh
Sum of electronic and thermal Free Energies -1724.538750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0954 5.2962 -9.2811 11.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8269 -125.8573 -145.2930 -26.3360 -1.5010 9.4663

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