GENERAL INFO

Title: 000227590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O5S
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: -1289.09003268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7979 -3.2070 3.6889 4.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0970 -126.0442 -115.0262 -9.4294 0.8064 -3.5856

JOB |

Energies

Energy Value Units
SCF Done: -1289.08991661 Eh
Zero-point correction 0.252838 Eh
Thermal correction to Energy 0.271419 Eh
Thermal correction to Enthalpy 0.272363 Eh
Thermal correction to Gibbs Free Energy 0.202677 Eh
Sum of electronic and zero-point Energies -1288.837078 Eh
Sum of electronic and thermal Energies -1288.818498 Eh
Sum of electronic and thermal Enthalpies -1288.817554 Eh
Sum of electronic and thermal Free Energies -1288.887240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0255 -1.5958 -4.5749 4.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5342 -127.5321 -114.1298 8.3062 4.1569 -1.5592

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