GENERAL INFO

Title: 000125551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 6 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: -1453.68275356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6453 -4.4152 0.2325 10.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6220 -122.7806 -125.0737 -10.6267 -14.3721 9.2834

JOB |

Energies

Energy Value Units
SCF Done: -1453.68277635 Eh
Zero-point correction 0.262660 Eh
Thermal correction to Energy 0.285145 Eh
Thermal correction to Enthalpy 0.286089 Eh
Thermal correction to Gibbs Free Energy 0.207487 Eh
Sum of electronic and zero-point Energies -1453.420116 Eh
Sum of electronic and thermal Energies -1453.397632 Eh
Sum of electronic and thermal Enthalpies -1453.396688 Eh
Sum of electronic and thermal Free Energies -1453.475290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7521 -2.8397 3.0683 10.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3499 -113.4678 -132.9906 -16.0420 -4.4921 1.8607

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