GENERAL INFO

Title: 000119298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -1258.14508025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6102 -0.1588 -2.5844 3.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3467 -109.6320 -112.3710 -9.3827 -7.5579 8.9504

JOB |

Energies

Energy Value Units
SCF Done: -1258.14505630 Eh
Zero-point correction 0.281676 Eh
Thermal correction to Energy 0.302496 Eh
Thermal correction to Enthalpy 0.303440 Eh
Thermal correction to Gibbs Free Energy 0.228081 Eh
Sum of electronic and zero-point Energies -1257.863380 Eh
Sum of electronic and thermal Energies -1257.842561 Eh
Sum of electronic and thermal Enthalpies -1257.841616 Eh
Sum of electronic and thermal Free Energies -1257.916975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 -2.0646 -1.8008 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7973 -102.4042 -119.8928 -11.9865 0.8475 -3.7116

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