GENERAL INFO

Title: 000037539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1409.14615840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7579 2.1335 -0.0020 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9528 -139.1294 -135.9388 4.9297 1.9207 3.1625

JOB |

Energies

Energy Value Units
SCF Done: -1409.14614344 Eh
Zero-point correction 0.282812 Eh
Thermal correction to Energy 0.304517 Eh
Thermal correction to Enthalpy 0.305461 Eh
Thermal correction to Gibbs Free Energy 0.228979 Eh
Sum of electronic and zero-point Energies -1408.863332 Eh
Sum of electronic and thermal Energies -1408.841626 Eh
Sum of electronic and thermal Enthalpies -1408.840682 Eh
Sum of electronic and thermal Free Energies -1408.917165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8389 -2.0569 0.1742 2.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2227 -138.4715 -136.5161 -6.0499 -1.2465 3.4293

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