GENERAL INFO

Title: 000146750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 4 O 4 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2125.44152584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3408 -14.0408 -1.5242 14.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6290 -166.8123 -194.2017 -0.2850 0.7984 1.5016

JOB |

Energies

Energy Value Units
SCF Done: -2125.44152002 Eh
Zero-point correction 0.368613 Eh
Thermal correction to Energy 0.397346 Eh
Thermal correction to Enthalpy 0.398290 Eh
Thermal correction to Gibbs Free Energy 0.305736 Eh
Sum of electronic and zero-point Energies -2125.072907 Eh
Sum of electronic and thermal Energies -2125.044174 Eh
Sum of electronic and thermal Enthalpies -2125.043230 Eh
Sum of electronic and thermal Free Energies -2125.135784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 14.2165 -1.0638 14.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6267 -165.9614 -194.2925 0.0201 0.3681 -0.6014

Report data Creative Commons License
This HTML file Creative Commons License