GENERAL INFO

Title: 000129235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 5 O 7 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: -1509.43535466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8992 -0.4352 3.1571 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1268 -116.7805 -134.7279 -6.1877 -5.5920 9.7222

JOB |

Energies

Energy Value Units
SCF Done: -1509.43530611 Eh
Zero-point correction 0.240702 Eh
Thermal correction to Energy 0.262611 Eh
Thermal correction to Enthalpy 0.263555 Eh
Thermal correction to Gibbs Free Energy 0.186396 Eh
Sum of electronic and zero-point Energies -1509.194605 Eh
Sum of electronic and thermal Energies -1509.172695 Eh
Sum of electronic and thermal Enthalpies -1509.171751 Eh
Sum of electronic and thermal Free Energies -1509.248910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6486 0.3801 -3.2248 3.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7954 -116.3788 -134.2999 5.0760 6.6741 10.3825

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