GENERAL INFO

Title: 000103262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 7 S 2
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: -2180.81559473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7286 3.3739 -1.1054 8.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9935 -207.1893 -199.8549 -0.8971 7.3494 -9.5187

JOB |

Energies

Energy Value Units
SCF Done: -2180.81554878 Eh
Zero-point correction 0.326597 Eh
Thermal correction to Energy 0.357609 Eh
Thermal correction to Enthalpy 0.358554 Eh
Thermal correction to Gibbs Free Energy 0.262176 Eh
Sum of electronic and zero-point Energies -2180.488952 Eh
Sum of electronic and thermal Energies -2180.457939 Eh
Sum of electronic and thermal Enthalpies -2180.456995 Eh
Sum of electronic and thermal Free Energies -2180.553373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9443 0.5508 2.9870 8.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7429 -211.0306 -194.7717 -0.7773 8.5110 -6.9057

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