GENERAL INFO

Title: 000290109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O5S
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: -1512.76427898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3676 3.8319 0.0534 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5886 -149.0176 -141.9033 0.4935 -8.9487 3.9489

JOB |

Energies

Energy Value Units
SCF Done: -1512.76416381 Eh
Zero-point correction 0.280599 Eh
Thermal correction to Energy 0.303205 Eh
Thermal correction to Enthalpy 0.304149 Eh
Thermal correction to Gibbs Free Energy 0.223349 Eh
Sum of electronic and zero-point Energies -1512.483565 Eh
Sum of electronic and thermal Energies -1512.460959 Eh
Sum of electronic and thermal Enthalpies -1512.460015 Eh
Sum of electronic and thermal Free Energies -1512.540814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3547 3.7333 0.8867 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4669 -145.8420 -143.8237 0.6825 -9.6220 -5.2928

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