GENERAL INFO

Title: 000161214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -1344.24653055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8010 8.8042 1.9513 16.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7495 -122.6230 -125.4056 -15.6176 13.7191 -5.5707

JOB |

Energies

Energy Value Units
SCF Done: -1344.24655306 Eh
Zero-point correction 0.254522 Eh
Thermal correction to Energy 0.273562 Eh
Thermal correction to Enthalpy 0.274506 Eh
Thermal correction to Gibbs Free Energy 0.205522 Eh
Sum of electronic and zero-point Energies -1343.992031 Eh
Sum of electronic and thermal Energies -1343.972991 Eh
Sum of electronic and thermal Enthalpies -1343.972047 Eh
Sum of electronic and thermal Free Energies -1344.041031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3084 9.3599 2.6607 16.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5637 -122.2419 -124.1238 -19.4472 12.6511 -4.8439

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