GENERAL INFO

Title: 000039618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 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: -1483.09197080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 1.9301 1.6658 2.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2937 -140.5815 -147.1269 -7.6063 -8.6398 -1.7292

JOB |

Energies

Energy Value Units
SCF Done: -1483.09199651 Eh
Zero-point correction 0.264951 Eh
Thermal correction to Energy 0.285554 Eh
Thermal correction to Enthalpy 0.286498 Eh
Thermal correction to Gibbs Free Energy 0.212985 Eh
Sum of electronic and zero-point Energies -1482.827045 Eh
Sum of electronic and thermal Energies -1482.806443 Eh
Sum of electronic and thermal Enthalpies -1482.805498 Eh
Sum of electronic and thermal Free Energies -1482.879012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 1.9305 1.6477 2.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8439 -137.6788 -146.1997 -9.5957 -9.4738 0.1590

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