GENERAL INFO

Title: 000002274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 8 S 2
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: -2175.21650970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9221 0.0570 -0.7056 10.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0547 -169.9159 -176.8162 -4.9188 10.1096 -5.2110

JOB |

Energies

Energy Value Units
SCF Done: -2175.21646494 Eh
Zero-point correction 0.312795 Eh
Thermal correction to Energy 0.343552 Eh
Thermal correction to Enthalpy 0.344496 Eh
Thermal correction to Gibbs Free Energy 0.246561 Eh
Sum of electronic and zero-point Energies -2174.903670 Eh
Sum of electronic and thermal Energies -2174.872913 Eh
Sum of electronic and thermal Enthalpies -2174.871969 Eh
Sum of electronic and thermal Free Energies -2174.969904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6501 4.7424 -2.0458 10.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4369 -164.2133 -180.9019 1.7298 -5.3116 3.3697

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