GENERAL INFO

Title: 000103313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83813
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: -2180.81535449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5590 2.5757 -3.6064 12.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0460 -193.6038 -195.0470 -7.7395 23.8118 4.5701

JOB |

Energies

Energy Value Units
SCF Done: -2180.81532791 Eh
Zero-point correction 0.326568 Eh
Thermal correction to Energy 0.357611 Eh
Thermal correction to Enthalpy 0.358556 Eh
Thermal correction to Gibbs Free Energy 0.261621 Eh
Sum of electronic and zero-point Energies -2180.488760 Eh
Sum of electronic and thermal Energies -2180.457716 Eh
Sum of electronic and thermal Enthalpies -2180.456772 Eh
Sum of electronic and thermal Free Energies -2180.553707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9247 -1.7287 2.8402 12.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3856 -188.0817 -193.1101 -21.6628 14.3150 0.6029

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