GENERAL INFO

Title: 000147866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1328.98252682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2417 4.9183 -0.9102 5.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2152 -129.7708 -131.8394 17.0638 2.2126 -5.6282

JOB |

Energies

Energy Value Units
SCF Done: -1328.98254471 Eh
Zero-point correction 0.267633 Eh
Thermal correction to Energy 0.288759 Eh
Thermal correction to Enthalpy 0.289703 Eh
Thermal correction to Gibbs Free Energy 0.216354 Eh
Sum of electronic and zero-point Energies -1328.714912 Eh
Sum of electronic and thermal Energies -1328.693785 Eh
Sum of electronic and thermal Enthalpies -1328.692841 Eh
Sum of electronic and thermal Free Energies -1328.766191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2373 4.8922 1.0503 5.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8297 -123.2860 -137.2213 14.0938 5.2458 -4.4629

Report data Creative Commons License
This HTML file Creative Commons License