GENERAL INFO

Title: 000067243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 7 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: -1687.26935212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7545 2.4636 -1.4469 2.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0277 -162.3702 -167.5756 -2.1220 14.0615 7.6707

JOB |

Energies

Energy Value Units
SCF Done: -1687.26933847 Eh
Zero-point correction 0.264652 Eh
Thermal correction to Energy 0.289228 Eh
Thermal correction to Enthalpy 0.290172 Eh
Thermal correction to Gibbs Free Energy 0.207356 Eh
Sum of electronic and zero-point Energies -1687.004686 Eh
Sum of electronic and thermal Energies -1686.980110 Eh
Sum of electronic and thermal Enthalpies -1686.979166 Eh
Sum of electronic and thermal Free Energies -1687.061983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8201 2.4140 1.4942 2.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4717 -161.4311 -167.9207 -1.2967 14.0897 -6.9428

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