GENERAL INFO

Title: 000231723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O2S
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: -1308.19155415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0720 -4.4246 -2.4576 5.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1142 -130.0945 -120.6623 -2.8961 -0.1130 5.8941

JOB |

Energies

Energy Value Units
SCF Done: -1308.19151507 Eh
Zero-point correction 0.264352 Eh
Thermal correction to Energy 0.283843 Eh
Thermal correction to Enthalpy 0.284787 Eh
Thermal correction to Gibbs Free Energy 0.213446 Eh
Sum of electronic and zero-point Energies -1307.927163 Eh
Sum of electronic and thermal Energies -1307.907672 Eh
Sum of electronic and thermal Enthalpies -1307.906728 Eh
Sum of electronic and thermal Free Energies -1307.978070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0036 -4.9864 1.0788 5.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9856 -122.5263 -129.8830 -2.4909 2.0473 5.9142

Report data Creative Commons License
This HTML file Creative Commons License