GENERAL INFO

Title: 000284241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O6S
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: -1400.03543472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2113 -4.4557 0.7155 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6810 -122.9559 -118.4517 4.4994 9.6148 5.6540

JOB |

Energies

Energy Value Units
SCF Done: -1400.03549755 Eh
Zero-point correction 0.219344 Eh
Thermal correction to Energy 0.237865 Eh
Thermal correction to Enthalpy 0.238809 Eh
Thermal correction to Gibbs Free Energy 0.170923 Eh
Sum of electronic and zero-point Energies -1399.816153 Eh
Sum of electronic and thermal Energies -1399.797633 Eh
Sum of electronic and thermal Enthalpies -1399.796689 Eh
Sum of electronic and thermal Free Energies -1399.864575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5482 -3.4046 -2.7998 4.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4301 -117.5207 -126.6469 -9.7331 8.2917 -4.1052

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