GENERAL INFO

Title: 000113707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 3 O 8 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: -1817.69970197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2290 -3.7084 1.5180 5.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6732 -187.7265 -169.1329 -36.1234 -19.3445 -11.3772

JOB |

Energies

Energy Value Units
SCF Done: -1817.69968338 Eh
Zero-point correction 0.285634 Eh
Thermal correction to Energy 0.311884 Eh
Thermal correction to Enthalpy 0.312829 Eh
Thermal correction to Gibbs Free Energy 0.226038 Eh
Sum of electronic and zero-point Energies -1817.414049 Eh
Sum of electronic and thermal Energies -1817.387799 Eh
Sum of electronic and thermal Enthalpies -1817.386855 Eh
Sum of electronic and thermal Free Energies -1817.473646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8534 4.0584 -1.6197 5.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5292 -180.6077 -169.6084 33.7852 20.9082 -10.2926

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