GENERAL INFO

Title: 000130242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66755
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: -1296.22148685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6356 2.7634 0.1021 3.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0448 -148.8597 -115.1508 4.2621 -8.2269 3.2883

JOB |

Energies

Energy Value Units
SCF Done: -1296.22147214 Eh
Zero-point correction 0.287533 Eh
Thermal correction to Energy 0.308843 Eh
Thermal correction to Enthalpy 0.309788 Eh
Thermal correction to Gibbs Free Energy 0.231159 Eh
Sum of electronic and zero-point Energies -1295.933939 Eh
Sum of electronic and thermal Energies -1295.912629 Eh
Sum of electronic and thermal Enthalpies -1295.911685 Eh
Sum of electronic and thermal Free Energies -1295.990313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7493 3.3951 0.0931 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4629 -142.4442 -116.1087 14.0165 -9.1408 2.5204

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