GENERAL INFO

Title: 000072033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 5 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: -1441.38619486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3590 -1.5493 -0.7559 6.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3798 -145.3967 -130.7503 -19.2324 -1.5676 -0.3397

JOB |

Energies

Energy Value Units
SCF Done: -1441.38619861 Eh
Zero-point correction 0.271865 Eh
Thermal correction to Energy 0.294716 Eh
Thermal correction to Enthalpy 0.295660 Eh
Thermal correction to Gibbs Free Energy 0.213695 Eh
Sum of electronic and zero-point Energies -1441.114334 Eh
Sum of electronic and thermal Energies -1441.091483 Eh
Sum of electronic and thermal Enthalpies -1441.090539 Eh
Sum of electronic and thermal Free Energies -1441.172504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3737 -1.6659 -0.1039 6.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1596 -145.9544 -131.0281 16.5685 1.2177 -2.8013

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