GENERAL INFO

Title: 000182969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 4 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: -1397.03309817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2104 2.0109 -0.7496 12.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7136 -107.5622 -136.6858 47.2842 -4.0581 -0.3921

JOB |

Energies

Energy Value Units
SCF Done: -1397.03309844 Eh
Zero-point correction 0.220918 Eh
Thermal correction to Energy 0.241254 Eh
Thermal correction to Enthalpy 0.242198 Eh
Thermal correction to Gibbs Free Energy 0.170533 Eh
Sum of electronic and zero-point Energies -1396.812181 Eh
Sum of electronic and thermal Energies -1396.791845 Eh
Sum of electronic and thermal Enthalpies -1396.790901 Eh
Sum of electronic and thermal Free Energies -1396.862565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2068 2.0683 -0.6448 12.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8540 -106.9593 -136.6621 44.0853 -2.8476 -0.0957

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