GENERAL INFO

Title: 000108447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 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: -1744.87992302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4642 -0.7282 -4.0972 6.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7437 -194.7951 -172.7224 11.7282 -9.5742 13.4777

JOB |

Energies

Energy Value Units
SCF Done: -1744.87993762 Eh
Zero-point correction 0.322291 Eh
Thermal correction to Energy 0.351009 Eh
Thermal correction to Enthalpy 0.351953 Eh
Thermal correction to Gibbs Free Energy 0.259847 Eh
Sum of electronic and zero-point Energies -1744.557647 Eh
Sum of electronic and thermal Energies -1744.528929 Eh
Sum of electronic and thermal Enthalpies -1744.527985 Eh
Sum of electronic and thermal Free Energies -1744.620090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4591 -0.6365 4.1182 6.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3968 -201.8811 -169.6592 -4.4282 -4.7000 -7.0605

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