GENERAL INFO

Title: 000056989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 5 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: -1780.39370021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6814 -3.5305 -2.9121 4.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8531 -147.0790 -142.4447 8.4737 17.6213 16.3734

JOB |

Energies

Energy Value Units
SCF Done: -1780.39364552 Eh
Zero-point correction 0.269485 Eh
Thermal correction to Energy 0.293931 Eh
Thermal correction to Enthalpy 0.294875 Eh
Thermal correction to Gibbs Free Energy 0.212274 Eh
Sum of electronic and zero-point Energies -1780.124161 Eh
Sum of electronic and thermal Energies -1780.099715 Eh
Sum of electronic and thermal Enthalpies -1780.098771 Eh
Sum of electronic and thermal Free Energies -1780.181371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3406 -0.4401 4.2545 4.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1454 -158.8891 -134.5811 10.8994 17.3076 0.8636

Report data Creative Commons License
This HTML file Creative Commons License