GENERAL INFO

Title: 000134028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1403.27855004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6072 -4.4941 -2.3896 7.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1617 -135.2967 -133.2001 24.0417 9.3373 -5.4909

JOB |

Energies

Energy Value Units
SCF Done: -1403.27852001 Eh
Zero-point correction 0.267935 Eh
Thermal correction to Energy 0.289910 Eh
Thermal correction to Enthalpy 0.290855 Eh
Thermal correction to Gibbs Free Energy 0.215211 Eh
Sum of electronic and zero-point Energies -1403.010585 Eh
Sum of electronic and thermal Energies -1402.988610 Eh
Sum of electronic and thermal Enthalpies -1402.987665 Eh
Sum of electronic and thermal Free Energies -1403.063309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5144 2.9867 4.2439 7.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4635 -129.1203 -138.9363 -17.1111 -16.0245 -4.0056

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