GENERAL INFO

Title: 000066584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39392
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: -2180.83082554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6167 1.9401 -3.1147 13.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7728 -174.8790 -200.6364 4.7449 -14.5618 4.9032

JOB |

Energies

Energy Value Units
SCF Done: -2180.83081991 Eh
Zero-point correction 0.327359 Eh
Thermal correction to Energy 0.358323 Eh
Thermal correction to Enthalpy 0.359267 Eh
Thermal correction to Gibbs Free Energy 0.262811 Eh
Sum of electronic and zero-point Energies -2180.503460 Eh
Sum of electronic and thermal Energies -2180.472497 Eh
Sum of electronic and thermal Enthalpies -2180.471553 Eh
Sum of electronic and thermal Free Energies -2180.568009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5721 -2.7485 2.6511 13.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0188 -176.0798 -199.2435 -3.6077 14.6604 7.5730

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