GENERAL INFO

Title: 000113625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 7 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: -1625.23554914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9607 -10.2325 0.3611 12.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0648 -163.2045 -156.9818 -7.4416 5.3573 -4.9069

JOB |

Energies

Energy Value Units
SCF Done: -1625.23552902 Eh
Zero-point correction 0.334166 Eh
Thermal correction to Energy 0.362717 Eh
Thermal correction to Enthalpy 0.363661 Eh
Thermal correction to Gibbs Free Energy 0.269814 Eh
Sum of electronic and zero-point Energies -1624.901363 Eh
Sum of electronic and thermal Energies -1624.872812 Eh
Sum of electronic and thermal Enthalpies -1624.871868 Eh
Sum of electronic and thermal Free Energies -1624.965715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1049 -10.7293 0.9571 12.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3021 -164.2433 -157.4625 -3.2308 -1.0120 -4.5651

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