GENERAL INFO

Title: 000209838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 5 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: -1437.37192087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3754 0.7105 -0.6353 12.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8275 -140.3307 -136.6062 -42.7900 -23.1137 -8.3314

JOB |

Energies

Energy Value Units
SCF Done: -1437.37191183 Eh
Zero-point correction 0.262076 Eh
Thermal correction to Energy 0.283202 Eh
Thermal correction to Enthalpy 0.284146 Eh
Thermal correction to Gibbs Free Energy 0.208188 Eh
Sum of electronic and zero-point Energies -1437.109836 Eh
Sum of electronic and thermal Energies -1437.088710 Eh
Sum of electronic and thermal Enthalpies -1437.087766 Eh
Sum of electronic and thermal Free Energies -1437.163724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3019 -1.0770 1.2503 12.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2069 -151.3708 -130.7432 46.8554 3.9122 -2.7936

Report data Creative Commons License
This HTML file Creative Commons License