GENERAL INFO

Title: 000063907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 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: -1810.07642005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 0.0195 2.2305 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3549 -201.4532 -206.7695 7.6430 -3.4355 17.5837

JOB |

Energies

Energy Value Units
SCF Done: -1810.07628830 Eh
Zero-point correction 0.473138 Eh
Thermal correction to Energy 0.501990 Eh
Thermal correction to Enthalpy 0.502934 Eh
Thermal correction to Gibbs Free Energy 0.409420 Eh
Sum of electronic and zero-point Energies -1809.603150 Eh
Sum of electronic and thermal Energies -1809.574298 Eh
Sum of electronic and thermal Enthalpies -1809.573354 Eh
Sum of electronic and thermal Free Energies -1809.666868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2012 2.2650 -0.1225 2.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2579 -210.1993 -198.1201 -8.5081 0.0648 -16.8505

Report data Creative Commons License
This HTML file Creative Commons License