GENERAL INFO

Title: 000254316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O2S
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: -1386.72140724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4181 0.6571 -0.2060 6.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1997 -150.0650 -136.5091 0.0428 -2.2356 0.1678

JOB |

Energies

Energy Value Units
SCF Done: -1386.72141027 Eh
Zero-point correction 0.318854 Eh
Thermal correction to Energy 0.341889 Eh
Thermal correction to Enthalpy 0.342833 Eh
Thermal correction to Gibbs Free Energy 0.263280 Eh
Sum of electronic and zero-point Energies -1386.402556 Eh
Sum of electronic and thermal Energies -1386.379521 Eh
Sum of electronic and thermal Enthalpies -1386.378577 Eh
Sum of electronic and thermal Free Energies -1386.458130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4173 0.6760 0.1630 6.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7048 -149.9875 -136.5363 -0.4392 -2.1666 -0.0072

Report data Creative Commons License
This HTML file Creative Commons License