GENERAL INFO

Title: 000117066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 3 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: -1220.86357860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6167 -5.8419 -0.0362 8.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9554 -120.4968 -128.4542 24.4673 -5.5036 -2.3976

JOB |

Energies

Energy Value Units
SCF Done: -1220.86360160 Eh
Zero-point correction 0.283007 Eh
Thermal correction to Energy 0.300833 Eh
Thermal correction to Enthalpy 0.301777 Eh
Thermal correction to Gibbs Free Energy 0.237792 Eh
Sum of electronic and zero-point Energies -1220.580594 Eh
Sum of electronic and thermal Energies -1220.562768 Eh
Sum of electronic and thermal Enthalpies -1220.561824 Eh
Sum of electronic and thermal Free Energies -1220.625809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0365 -3.9553 -0.7221 8.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8771 -103.9864 -129.0299 14.4999 -2.2166 -0.2588

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