GENERAL INFO

Title: 000124407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 6 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: -1534.65861500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4005 -0.7668 -3.5305 3.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3561 -153.8339 -158.7622 0.4999 19.2107 1.6407

JOB |

Energies

Energy Value Units
SCF Done: -1534.65861333 Eh
Zero-point correction 0.305316 Eh
Thermal correction to Energy 0.331006 Eh
Thermal correction to Enthalpy 0.331950 Eh
Thermal correction to Gibbs Free Energy 0.248001 Eh
Sum of electronic and zero-point Energies -1534.353297 Eh
Sum of electronic and thermal Energies -1534.327608 Eh
Sum of electronic and thermal Enthalpies -1534.326664 Eh
Sum of electronic and thermal Free Energies -1534.410613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6083 0.9746 3.3878 3.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6406 -153.5038 -157.2757 -1.7378 -18.4915 2.0428

Report data Creative Commons License
This HTML file Creative Commons License