GENERAL INFO

Title: 000097343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 2 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: -1137.45160985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 1.5601 -1.7119 2.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9983 -106.3627 -99.5820 -5.2853 5.6886 -8.0279

JOB |

Energies

Energy Value Units
SCF Done: -1137.45159302 Eh
Zero-point correction 0.206515 Eh
Thermal correction to Energy 0.221501 Eh
Thermal correction to Enthalpy 0.222445 Eh
Thermal correction to Gibbs Free Energy 0.161417 Eh
Sum of electronic and zero-point Energies -1137.245078 Eh
Sum of electronic and thermal Energies -1137.230092 Eh
Sum of electronic and thermal Enthalpies -1137.229148 Eh
Sum of electronic and thermal Free Energies -1137.290176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7261 -2.2963 -0.0820 2.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9395 -95.3538 -111.0918 -8.5777 -0.7905 3.3358

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