GENERAL INFO

Title: 000270254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O5S
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: -1529.84486451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9152 -4.6561 4.7360 6.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2706 -152.6142 -149.5782 -13.2988 15.9150 1.0170

JOB |

Energies

Energy Value Units
SCF Done: -1529.84485451 Eh
Zero-point correction 0.291236 Eh
Thermal correction to Energy 0.312846 Eh
Thermal correction to Enthalpy 0.313791 Eh
Thermal correction to Gibbs Free Energy 0.240526 Eh
Sum of electronic and zero-point Energies -1529.553619 Eh
Sum of electronic and thermal Energies -1529.532008 Eh
Sum of electronic and thermal Enthalpies -1529.531064 Eh
Sum of electronic and thermal Free Energies -1529.604329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3369 -3.9609 -5.3993 6.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8889 -150.7742 -153.6012 -8.5725 -11.8603 -1.6704

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