GENERAL INFO

Title: 000031771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 3 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: -1213.65091779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6603 1.6815 -3.7133 4.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2805 -112.2945 -124.0574 5.3476 12.3702 7.0236

JOB |

Energies

Energy Value Units
SCF Done: -1213.65090339 Eh
Zero-point correction 0.228857 Eh
Thermal correction to Energy 0.247870 Eh
Thermal correction to Enthalpy 0.248814 Eh
Thermal correction to Gibbs Free Energy 0.179090 Eh
Sum of electronic and zero-point Energies -1213.422047 Eh
Sum of electronic and thermal Energies -1213.403034 Eh
Sum of electronic and thermal Enthalpies -1213.402090 Eh
Sum of electronic and thermal Free Energies -1213.471814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4297 -2.9853 -2.9017 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0337 -116.3902 -119.6987 14.5733 2.9445 -8.2160

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