GENERAL INFO

Title: 000162915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101140
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: -1364.87172869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3595 5.3187 0.0017 9.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4192 -134.9406 -124.1251 24.8881 1.6405 10.5204

JOB |

Energies

Energy Value Units
SCF Done: -1364.87172423 Eh
Zero-point correction 0.242033 Eh
Thermal correction to Energy 0.263420 Eh
Thermal correction to Enthalpy 0.264364 Eh
Thermal correction to Gibbs Free Energy 0.187822 Eh
Sum of electronic and zero-point Energies -1364.629691 Eh
Sum of electronic and thermal Energies -1364.608304 Eh
Sum of electronic and thermal Enthalpies -1364.607360 Eh
Sum of electronic and thermal Free Energies -1364.683903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7314 4.5765 1.3169 9.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9447 -124.9329 -129.9564 -21.3522 -4.9877 -11.5084

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