GENERAL INFO

Title: 000067311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 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: -1364.89524262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5320 -0.0862 3.1893 10.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5540 -132.8157 -117.0536 -10.1596 16.3971 8.2454

JOB |

Energies

Energy Value Units
SCF Done: -1364.89526347 Eh
Zero-point correction 0.244508 Eh
Thermal correction to Energy 0.265290 Eh
Thermal correction to Enthalpy 0.266234 Eh
Thermal correction to Gibbs Free Energy 0.193177 Eh
Sum of electronic and zero-point Energies -1364.650756 Eh
Sum of electronic and thermal Energies -1364.629974 Eh
Sum of electronic and thermal Enthalpies -1364.629030 Eh
Sum of electronic and thermal Free Energies -1364.702087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7675 1.9412 1.3615 10.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9317 -109.3727 -136.9389 8.6246 11.0753 -3.4226

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