GENERAL INFO

Title: 000296596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O3S
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: -1250.71414910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 3.9422 2.9758 5.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6932 -124.4146 -115.8208 29.0905 10.2136 -9.5368

JOB |

Energies

Energy Value Units
SCF Done: -1250.71415852 Eh
Zero-point correction 0.215560 Eh
Thermal correction to Energy 0.232542 Eh
Thermal correction to Enthalpy 0.233486 Eh
Thermal correction to Gibbs Free Energy 0.167548 Eh
Sum of electronic and zero-point Energies -1250.498599 Eh
Sum of electronic and thermal Energies -1250.481617 Eh
Sum of electronic and thermal Enthalpies -1250.480673 Eh
Sum of electronic and thermal Free Energies -1250.546610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1686 3.6205 -3.5387 5.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1814 -118.3928 -116.8402 -31.0292 17.1727 8.6111

Report data Creative Commons License
This HTML file Creative Commons License