GENERAL INFO

Title: 000092706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 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: -1798.96309102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4928 0.5228 -0.5708 9.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6227 -172.0795 -182.2549 24.5971 5.7399 -17.6482

JOB |

Energies

Energy Value Units
SCF Done: -1798.96306603 Eh
Zero-point correction 0.314354 Eh
Thermal correction to Energy 0.343543 Eh
Thermal correction to Enthalpy 0.344487 Eh
Thermal correction to Gibbs Free Energy 0.250580 Eh
Sum of electronic and zero-point Energies -1798.648712 Eh
Sum of electronic and thermal Energies -1798.619523 Eh
Sum of electronic and thermal Enthalpies -1798.618579 Eh
Sum of electronic and thermal Free Energies -1798.712486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3715 -1.3307 1.0591 9.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1971 -171.7211 -178.3654 -23.4234 -3.8080 -19.1714

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