GENERAL INFO

Title: 000177324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 11 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: -1823.32566144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3913 2.4982 -0.1192 2.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8349 -153.9685 -172.4126 -10.2372 3.2977 5.7750

JOB |

Energies

Energy Value Units
SCF Done: -1823.32552082 Eh
Zero-point correction 0.327702 Eh
Thermal correction to Energy 0.358627 Eh
Thermal correction to Enthalpy 0.359571 Eh
Thermal correction to Gibbs Free Energy 0.260265 Eh
Sum of electronic and zero-point Energies -1822.997819 Eh
Sum of electronic and thermal Energies -1822.966894 Eh
Sum of electronic and thermal Enthalpies -1822.965950 Eh
Sum of electronic and thermal Free Energies -1823.065256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9164 -2.0189 0.6619 2.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1576 -156.8468 -173.4226 9.4971 -5.6576 2.4411

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