GENERAL INFO

Title: 000190737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1138.71729107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8597 2.2235 -1.2180 2.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1935 -105.1706 -111.0155 13.8897 -4.0385 -1.0372

JOB |

Energies

Energy Value Units
SCF Done: -1138.71726188 Eh
Zero-point correction 0.229757 Eh
Thermal correction to Energy 0.246933 Eh
Thermal correction to Enthalpy 0.247877 Eh
Thermal correction to Gibbs Free Energy 0.182795 Eh
Sum of electronic and zero-point Energies -1138.487505 Eh
Sum of electronic and thermal Energies -1138.470329 Eh
Sum of electronic and thermal Enthalpies -1138.469385 Eh
Sum of electronic and thermal Free Energies -1138.534467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8150 -2.5484 0.0886 2.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4069 -105.3877 -110.8884 -14.5266 -1.1313 1.2399

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