GENERAL INFO

Title: 000129903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 O 6 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: -1433.04006970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0726 -9.6069 2.3351 11.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9491 -120.2611 -123.4654 -3.6502 8.3901 3.2668

JOB |

Energies

Energy Value Units
SCF Done: -1433.04020913 Eh
Zero-point correction 0.212641 Eh
Thermal correction to Energy 0.232610 Eh
Thermal correction to Enthalpy 0.233554 Eh
Thermal correction to Gibbs Free Energy 0.163606 Eh
Sum of electronic and zero-point Energies -1432.827568 Eh
Sum of electronic and thermal Energies -1432.807599 Eh
Sum of electronic and thermal Enthalpies -1432.806655 Eh
Sum of electronic and thermal Free Energies -1432.876603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4356 8.4861 -2.7065 11.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3397 -118.7255 -122.9286 9.1540 -4.0073 3.7862

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