GENERAL INFO

Title: 000111322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 5 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: -1324.82625701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3147 1.4239 -2.5814 3.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4663 -125.5373 -118.7078 28.6153 -0.0473 -5.0564

JOB |

Energies

Energy Value Units
SCF Done: -1324.82622813 Eh
Zero-point correction 0.212729 Eh
Thermal correction to Energy 0.231418 Eh
Thermal correction to Enthalpy 0.232362 Eh
Thermal correction to Gibbs Free Energy 0.162457 Eh
Sum of electronic and zero-point Energies -1324.613499 Eh
Sum of electronic and thermal Energies -1324.594810 Eh
Sum of electronic and thermal Enthalpies -1324.593866 Eh
Sum of electronic and thermal Free Energies -1324.663771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6376 1.0885 -2.4297 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0205 -118.0922 -118.9142 29.2579 -0.0568 -6.9539

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