GENERAL INFO

Title: 000121834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -1350.13092345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7348 2.8290 4.2180 8.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3471 -116.5200 -140.3601 22.4680 2.8573 -2.9212

JOB |

Energies

Energy Value Units
SCF Done: -1350.13091165 Eh
Zero-point correction 0.280828 Eh
Thermal correction to Energy 0.302376 Eh
Thermal correction to Enthalpy 0.303320 Eh
Thermal correction to Gibbs Free Energy 0.227982 Eh
Sum of electronic and zero-point Energies -1349.850083 Eh
Sum of electronic and thermal Energies -1349.828535 Eh
Sum of electronic and thermal Enthalpies -1349.827591 Eh
Sum of electronic and thermal Free Energies -1349.902930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7672 -2.2743 -4.4931 8.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8499 -116.9304 -140.6965 -22.5275 -6.2745 -0.5897

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