GENERAL INFO

Title: 000038421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1332.88286121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9525 -3.5666 -1.7406 4.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3569 -138.3769 -132.5367 13.4408 -3.3035 -6.4552

JOB |

Energies

Energy Value Units
SCF Done: -1332.88277251 Eh
Zero-point correction 0.270089 Eh
Thermal correction to Energy 0.290237 Eh
Thermal correction to Enthalpy 0.291181 Eh
Thermal correction to Gibbs Free Energy 0.217521 Eh
Sum of electronic and zero-point Energies -1332.612684 Eh
Sum of electronic and thermal Energies -1332.592535 Eh
Sum of electronic and thermal Enthalpies -1332.591591 Eh
Sum of electronic and thermal Free Energies -1332.665251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8715 3.9577 -2.3026 4.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2501 -140.4842 -133.9379 2.3465 4.3094 5.8059

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