GENERAL INFO

Title: 000101425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1458.29373851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8394 -0.7519 -0.1722 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1345 -169.5146 -140.6390 -7.3872 -11.7856 -5.5477

JOB |

Energies

Energy Value Units
SCF Done: -1458.29375932 Eh
Zero-point correction 0.267727 Eh
Thermal correction to Energy 0.289485 Eh
Thermal correction to Enthalpy 0.290429 Eh
Thermal correction to Gibbs Free Energy 0.213904 Eh
Sum of electronic and zero-point Energies -1458.026032 Eh
Sum of electronic and thermal Energies -1458.004274 Eh
Sum of electronic and thermal Enthalpies -1458.003330 Eh
Sum of electronic and thermal Free Energies -1458.079856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6895 1.1359 -0.6613 3.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2098 -170.6191 -141.9564 1.6549 2.1717 4.6849

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