GENERAL INFO

Title: 000095252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1219.89850750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9519 -6.8825 3.4310 7.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9368 -121.9792 -121.7202 -1.4863 -7.1739 7.1224

JOB |

Energies

Energy Value Units
SCF Done: -1219.89851837 Eh
Zero-point correction 0.272091 Eh
Thermal correction to Energy 0.291879 Eh
Thermal correction to Enthalpy 0.292823 Eh
Thermal correction to Gibbs Free Energy 0.221209 Eh
Sum of electronic and zero-point Energies -1219.626428 Eh
Sum of electronic and thermal Energies -1219.606639 Eh
Sum of electronic and thermal Enthalpies -1219.605695 Eh
Sum of electronic and thermal Free Energies -1219.677309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7306 7.0278 -3.2499 7.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8832 -121.6095 -121.0352 -0.3702 8.2175 6.7385

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