GENERAL INFO

Title: 000180476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1296.16177976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6026 -4.5029 1.6673 6.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3146 -118.6334 -121.2452 -4.9286 -8.2720 0.0931

JOB |

Energies

Energy Value Units
SCF Done: -1296.16183842 Eh
Zero-point correction 0.287235 Eh
Thermal correction to Energy 0.308170 Eh
Thermal correction to Enthalpy 0.309114 Eh
Thermal correction to Gibbs Free Energy 0.233803 Eh
Sum of electronic and zero-point Energies -1295.874603 Eh
Sum of electronic and thermal Energies -1295.853669 Eh
Sum of electronic and thermal Enthalpies -1295.852724 Eh
Sum of electronic and thermal Free Energies -1295.928035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3885 0.7454 -1.6968 6.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3755 -123.3144 -119.9937 -10.8066 4.7980 4.7663

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