GENERAL INFO

Title: 000195523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 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: -1308.09183330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 1.8219 -4.2292 5.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3486 -131.8651 -127.5925 -29.5285 17.5883 -3.9945

JOB |

Energies

Energy Value Units
SCF Done: -1308.09182298 Eh
Zero-point correction 0.261922 Eh
Thermal correction to Energy 0.281665 Eh
Thermal correction to Enthalpy 0.282609 Eh
Thermal correction to Gibbs Free Energy 0.213498 Eh
Sum of electronic and zero-point Energies -1307.829901 Eh
Sum of electronic and thermal Energies -1307.810158 Eh
Sum of electronic and thermal Enthalpies -1307.809214 Eh
Sum of electronic and thermal Free Energies -1307.878325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4705 4.2993 1.9748 5.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5457 -120.6447 -133.5332 36.7921 -6.6265 0.2684

Report data Creative Commons License
This HTML file Creative Commons License