GENERAL INFO

Title: 000056012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 5 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: -1379.96310356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5753 5.6052 0.5304 6.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7175 -129.8621 -129.8624 18.1011 -23.9405 4.4342

JOB |

Energies

Energy Value Units
SCF Done: -1379.96299810 Eh
Zero-point correction 0.225566 Eh
Thermal correction to Energy 0.245111 Eh
Thermal correction to Enthalpy 0.246056 Eh
Thermal correction to Gibbs Free Energy 0.175410 Eh
Sum of electronic and zero-point Energies -1379.737432 Eh
Sum of electronic and thermal Energies -1379.717887 Eh
Sum of electronic and thermal Enthalpies -1379.716942 Eh
Sum of electronic and thermal Free Energies -1379.787588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1075 5.8962 -0.2786 6.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7212 -131.5796 -129.9717 -16.2834 -23.8910 -5.2186

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