GENERAL INFO

Title: 000176984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 4 S 1
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: -1358.86833643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8935 4.1404 3.0243 7.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5486 -127.3393 -129.0272 36.5039 -2.9685 10.3938

JOB |

Energies

Energy Value Units
SCF Done: -1358.86830160 Eh
Zero-point correction 0.216093 Eh
Thermal correction to Energy 0.235901 Eh
Thermal correction to Enthalpy 0.236846 Eh
Thermal correction to Gibbs Free Energy 0.165670 Eh
Sum of electronic and zero-point Energies -1358.652209 Eh
Sum of electronic and thermal Energies -1358.632400 Eh
Sum of electronic and thermal Enthalpies -1358.631456 Eh
Sum of electronic and thermal Free Energies -1358.702631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4528 -4.4305 -3.2840 7.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3240 -136.0904 -128.3686 -31.8196 0.5791 9.2618

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