GENERAL INFO

Title: 000186740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1289.92603019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9222 -0.9294 0.1209 9.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7234 -134.6925 -120.2870 -1.2632 2.6406 5.7465

JOB |

Energies

Energy Value Units
SCF Done: -1289.92603005 Eh
Zero-point correction 0.248449 Eh
Thermal correction to Energy 0.265424 Eh
Thermal correction to Enthalpy 0.266368 Eh
Thermal correction to Gibbs Free Energy 0.202230 Eh
Sum of electronic and zero-point Energies -1289.677581 Eh
Sum of electronic and thermal Energies -1289.660606 Eh
Sum of electronic and thermal Enthalpies -1289.659662 Eh
Sum of electronic and thermal Free Energies -1289.723800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9146 -1.0138 0.0346 9.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3293 -134.9159 -119.8002 -2.5349 2.8005 5.0106

Report data Creative Commons License
This HTML file Creative Commons License