GENERAL INFO

Title: 000101105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81046
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: -1296.19356427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2490 0.4869 -0.6030 0.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7082 -114.8069 -123.1447 -10.3212 -3.5276 -1.7154

JOB |

Energies

Energy Value Units
SCF Done: -1296.19359755 Eh
Zero-point correction 0.289076 Eh
Thermal correction to Energy 0.309392 Eh
Thermal correction to Enthalpy 0.310336 Eh
Thermal correction to Gibbs Free Energy 0.236707 Eh
Sum of electronic and zero-point Energies -1295.904522 Eh
Sum of electronic and thermal Energies -1295.884205 Eh
Sum of electronic and thermal Enthalpies -1295.883261 Eh
Sum of electronic and thermal Free Energies -1295.956890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0260 0.4679 -0.6653 0.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5778 -122.8771 -122.1771 -4.5522 -2.4477 -2.9899

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