GENERAL INFO

Title: 000109846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 5 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: -1538.26804729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7685 -1.9720 -0.8556 5.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1438 -155.2848 -160.4265 26.4287 -1.3693 5.4546

JOB |

Energies

Energy Value Units
SCF Done: -1538.26801690 Eh
Zero-point correction 0.280352 Eh
Thermal correction to Energy 0.303596 Eh
Thermal correction to Enthalpy 0.304540 Eh
Thermal correction to Gibbs Free Energy 0.226491 Eh
Sum of electronic and zero-point Energies -1537.987665 Eh
Sum of electronic and thermal Energies -1537.964421 Eh
Sum of electronic and thermal Enthalpies -1537.963477 Eh
Sum of electronic and thermal Free Energies -1538.041526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7112 2.1050 0.8573 5.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6694 -154.4946 -160.5288 -27.7635 1.4673 5.2223

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