GENERAL INFO

Title: 000229767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O2S
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: -1619.73705589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2307 8.8206 2.5247 11.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6356 -178.6669 -171.3242 6.3865 1.7991 5.4845

JOB |

Energies

Energy Value Units
SCF Done: -1619.73705700 Eh
Zero-point correction 0.441725 Eh
Thermal correction to Energy 0.470479 Eh
Thermal correction to Enthalpy 0.471423 Eh
Thermal correction to Gibbs Free Energy 0.377458 Eh
Sum of electronic and zero-point Energies -1619.295332 Eh
Sum of electronic and thermal Energies -1619.266578 Eh
Sum of electronic and thermal Enthalpies -1619.265634 Eh
Sum of electronic and thermal Free Energies -1619.359599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4111 -9.2490 -3.1348 11.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0405 -180.8490 -169.2725 -2.4303 -0.0678 6.4490

Report data Creative Commons License
This HTML file Creative Commons License