GENERAL INFO

Title: 000063999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 5 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1992.12048753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3568 0.2380 0.0529 2.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9594 -181.8908 -183.2755 7.2637 7.0550 -3.5786

JOB |

Energies

Energy Value Units
SCF Done: -1992.12045809 Eh
Zero-point correction 0.358468 Eh
Thermal correction to Energy 0.385406 Eh
Thermal correction to Enthalpy 0.386350 Eh
Thermal correction to Gibbs Free Energy 0.296189 Eh
Sum of electronic and zero-point Energies -1991.761990 Eh
Sum of electronic and thermal Energies -1991.735052 Eh
Sum of electronic and thermal Enthalpies -1991.734108 Eh
Sum of electronic and thermal Free Energies -1991.824270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3577 -0.2251 -0.0615 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9731 -186.4486 -178.9741 10.6223 -0.0659 1.0505

Report data Creative Commons License
This HTML file Creative Commons License