GENERAL INFO

Title: 000163977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 1 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: -1171.75957826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1250 1.4701 2.1819 8.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6090 -75.6040 -108.9271 0.2709 -5.4201 1.3155

JOB |

Energies

Energy Value Units
SCF Done: -1171.75959679 Eh
Zero-point correction 0.214741 Eh
Thermal correction to Energy 0.231748 Eh
Thermal correction to Enthalpy 0.232692 Eh
Thermal correction to Gibbs Free Energy 0.169143 Eh
Sum of electronic and zero-point Energies -1171.544855 Eh
Sum of electronic and thermal Energies -1171.527849 Eh
Sum of electronic and thermal Enthalpies -1171.526905 Eh
Sum of electronic and thermal Free Energies -1171.590454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1406 4.5028 -1.2957 8.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1912 -84.4604 -108.0209 24.5746 -1.6414 4.8568

Report data Creative Commons License
This HTML file Creative Commons License