GENERAL INFO

Title: 000291865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2S
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: -1082.24284431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9842 0.9805 0.7608 3.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7331 -85.2963 -103.5405 5.6135 -4.1261 1.3761

JOB |

Energies

Energy Value Units
SCF Done: -1082.24284733 Eh
Zero-point correction 0.191337 Eh
Thermal correction to Energy 0.206078 Eh
Thermal correction to Enthalpy 0.207022 Eh
Thermal correction to Gibbs Free Energy 0.148294 Eh
Sum of electronic and zero-point Energies -1082.051510 Eh
Sum of electronic and thermal Energies -1082.036770 Eh
Sum of electronic and thermal Enthalpies -1082.035826 Eh
Sum of electronic and thermal Free Energies -1082.094553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6583 -1.7589 0.5353 3.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7519 -82.8210 -103.3385 4.9130 5.0526 3.0337

Report data Creative Commons License
This HTML file Creative Commons License