GENERAL INFO

Title: 000003334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1290.96450414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0002 1.4362 1.2010 4.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8816 -131.8895 -128.6009 7.5351 -2.4433 0.8630

JOB |

Energies

Energy Value Units
SCF Done: -1290.96448735 Eh
Zero-point correction 0.254121 Eh
Thermal correction to Energy 0.271897 Eh
Thermal correction to Enthalpy 0.272841 Eh
Thermal correction to Gibbs Free Energy 0.206198 Eh
Sum of electronic and zero-point Energies -1290.710366 Eh
Sum of electronic and thermal Energies -1290.692590 Eh
Sum of electronic and thermal Enthalpies -1290.691646 Eh
Sum of electronic and thermal Free Energies -1290.758289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9785 -1.7386 0.8080 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3522 -131.5106 -128.8688 6.7530 3.4924 -1.7399

Report data Creative Commons License
This HTML file Creative Commons License