GENERAL INFO

Title: 000055986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1915.98359994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2828 0.3811 1.3613 6.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4496 -150.8088 -173.5467 21.3937 12.0644 6.7724

JOB |

Energies

Energy Value Units
SCF Done: -1915.98363024 Eh
Zero-point correction 0.346946 Eh
Thermal correction to Energy 0.373280 Eh
Thermal correction to Enthalpy 0.374225 Eh
Thermal correction to Gibbs Free Energy 0.287090 Eh
Sum of electronic and zero-point Energies -1915.636684 Eh
Sum of electronic and thermal Energies -1915.610350 Eh
Sum of electronic and thermal Enthalpies -1915.609406 Eh
Sum of electronic and thermal Free Energies -1915.696540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2598 -1.1753 -0.9545 6.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8917 -162.5286 -176.2648 -20.5421 3.6844 2.4662

Report data Creative Commons License
This HTML file Creative Commons License