GENERAL INFO

Title: 000019175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1420.21836204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7633 -3.6651 2.1582 5.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0744 -131.1154 -138.3866 -4.6504 -4.6815 -0.5075

JOB |

Energies

Energy Value Units
SCF Done: -1420.21830483 Eh
Zero-point correction 0.260294 Eh
Thermal correction to Energy 0.282800 Eh
Thermal correction to Enthalpy 0.283744 Eh
Thermal correction to Gibbs Free Energy 0.207014 Eh
Sum of electronic and zero-point Energies -1419.958011 Eh
Sum of electronic and thermal Energies -1419.935505 Eh
Sum of electronic and thermal Enthalpies -1419.934560 Eh
Sum of electronic and thermal Free Energies -1420.011290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8432 4.6778 -1.5130 5.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9794 -133.4447 -136.3119 7.1974 -5.5082 -3.5601

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