GENERAL INFO

Title: 000267095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O2S
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: -1384.15689885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.7765 -4.6046 4.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8185 -127.2583 -147.8200 0.0051 0.0068 -1.3962

JOB |

Energies

Energy Value Units
SCF Done: -1384.15687568 Eh
Zero-point correction 0.274465 Eh
Thermal correction to Energy 0.294082 Eh
Thermal correction to Enthalpy 0.295026 Eh
Thermal correction to Gibbs Free Energy 0.223676 Eh
Sum of electronic and zero-point Energies -1383.882411 Eh
Sum of electronic and thermal Energies -1383.862793 Eh
Sum of electronic and thermal Enthalpies -1383.861849 Eh
Sum of electronic and thermal Free Energies -1383.933199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 1.4470 -4.4394 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8220 -127.8343 -147.2894 0.0023 0.0023 3.9598

Report data Creative Commons License
This HTML file Creative Commons License