GENERAL INFO

Title: 000047317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1329.39374094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4822 -7.0394 -2.1777 8.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2306 -117.4323 -128.6381 9.7723 -26.0173 -1.8066

JOB |

Energies

Energy Value Units
SCF Done: -1329.39370662 Eh
Zero-point correction 0.284504 Eh
Thermal correction to Energy 0.306748 Eh
Thermal correction to Enthalpy 0.307692 Eh
Thermal correction to Gibbs Free Energy 0.230168 Eh
Sum of electronic and zero-point Energies -1329.109203 Eh
Sum of electronic and thermal Energies -1329.086959 Eh
Sum of electronic and thermal Enthalpies -1329.086014 Eh
Sum of electronic and thermal Free Energies -1329.163539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2202 -6.6704 -1.6259 8.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5489 -117.5116 -127.6574 6.0576 -26.7324 0.8082

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