GENERAL INFO

Title: 000108323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 6 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: -1969.58342540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1976 -1.0828 4.9970 6.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3711 -155.0155 -150.9065 -11.6002 15.4926 -12.3779

JOB |

Energies

Energy Value Units
SCF Done: -1969.58340204 Eh
Zero-point correction 0.289599 Eh
Thermal correction to Energy 0.317440 Eh
Thermal correction to Enthalpy 0.318384 Eh
Thermal correction to Gibbs Free Energy 0.229068 Eh
Sum of electronic and zero-point Energies -1969.293803 Eh
Sum of electronic and thermal Energies -1969.265962 Eh
Sum of electronic and thermal Enthalpies -1969.265018 Eh
Sum of electronic and thermal Free Energies -1969.354334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6470 -5.4983 -0.4801 6.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4097 -147.6880 -165.0238 19.8711 -4.0657 -4.5718

Report data Creative Commons License
This HTML file Creative Commons License