GENERAL INFO

Title: 000276788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N7O3S
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: -1432.47470897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0556 -1.6199 -2.8926 3.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8006 -107.0870 -138.8052 47.3346 -14.3229 14.0135

JOB |

Energies

Energy Value Units
SCF Done: -1432.47471665 Eh
Zero-point correction 0.251772 Eh
Thermal correction to Energy 0.273707 Eh
Thermal correction to Enthalpy 0.274651 Eh
Thermal correction to Gibbs Free Energy 0.198510 Eh
Sum of electronic and zero-point Energies -1432.222944 Eh
Sum of electronic and thermal Energies -1432.201010 Eh
Sum of electronic and thermal Enthalpies -1432.200066 Eh
Sum of electronic and thermal Free Energies -1432.276206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1885 2.0686 2.5324 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2802 -96.7425 -143.7832 -37.0972 22.1180 3.9406

Report data Creative Commons License
This HTML file Creative Commons License