GENERAL INFO

Title: 000175361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 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: -1514.74448417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7455 -0.1524 -0.6458 16.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9686 -162.9205 -148.9990 10.5140 -0.0919 5.8777

JOB |

Energies

Energy Value Units
SCF Done: -1514.74449162 Eh
Zero-point correction 0.306039 Eh
Thermal correction to Energy 0.330474 Eh
Thermal correction to Enthalpy 0.331418 Eh
Thermal correction to Gibbs Free Energy 0.248268 Eh
Sum of electronic and zero-point Energies -1514.438452 Eh
Sum of electronic and thermal Energies -1514.414018 Eh
Sum of electronic and thermal Enthalpies -1514.413074 Eh
Sum of electronic and thermal Free Energies -1514.496224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7382 0.7762 0.2876 16.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2755 -164.0616 -146.9499 8.2036 -0.1168 2.7470

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