GENERAL INFO

Title: 000128206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66220
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: -1403.21138964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1859 -0.1921 -0.2741 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7411 -136.4701 -135.1857 7.0290 0.5035 -1.1490

JOB |

Energies

Energy Value Units
SCF Done: -1403.21129782 Eh
Zero-point correction 0.265280 Eh
Thermal correction to Energy 0.286631 Eh
Thermal correction to Enthalpy 0.287576 Eh
Thermal correction to Gibbs Free Energy 0.212571 Eh
Sum of electronic and zero-point Energies -1402.946018 Eh
Sum of electronic and thermal Energies -1402.924666 Eh
Sum of electronic and thermal Enthalpies -1402.923722 Eh
Sum of electronic and thermal Free Energies -1402.998727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1673 0.4748 0.1017 3.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9995 -135.5610 -134.7616 7.8100 1.3773 1.8710

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