GENERAL INFO

Title: 000148814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 6 O 4 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: -1812.19994907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2164 0.0007 2.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6072 -149.7893 -148.9867 0.0043 -9.9683 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1812.19994831 Eh
Zero-point correction 0.235684 Eh
Thermal correction to Energy 0.258192 Eh
Thermal correction to Enthalpy 0.259137 Eh
Thermal correction to Gibbs Free Energy 0.178166 Eh
Sum of electronic and zero-point Energies -1811.964265 Eh
Sum of electronic and thermal Energies -1811.941756 Eh
Sum of electronic and thermal Enthalpies -1811.940812 Eh
Sum of electronic and thermal Free Energies -1812.021782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0031 -2.2162 2.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9254 -148.6678 -149.1803 8.7051 0.0188 0.0010

Report data Creative Commons License
This HTML file Creative Commons License