GENERAL INFO

Title: 000124246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 6 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: -1613.37532411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0374 1.2656 -2.8952 5.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7498 -136.0954 -156.3584 -7.4383 -12.2138 17.5216

JOB |

Energies

Energy Value Units
SCF Done: -1613.37530889 Eh
Zero-point correction 0.282880 Eh
Thermal correction to Energy 0.307156 Eh
Thermal correction to Enthalpy 0.308100 Eh
Thermal correction to Gibbs Free Energy 0.225539 Eh
Sum of electronic and zero-point Energies -1613.092429 Eh
Sum of electronic and thermal Energies -1613.068153 Eh
Sum of electronic and thermal Enthalpies -1613.067208 Eh
Sum of electronic and thermal Free Energies -1613.149770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8005 1.4479 -3.1204 5.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2551 -135.2221 -158.6576 -11.7185 -12.3972 14.1570

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