GENERAL INFO

Title: 000105952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86569
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: -2180.83146370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8853 -0.2746 -0.4242 7.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2333 -186.8502 -210.6513 9.6945 -1.5275 12.7253

JOB |

Energies

Energy Value Units
SCF Done: -2180.83143518 Eh
Zero-point correction 0.327546 Eh
Thermal correction to Energy 0.358411 Eh
Thermal correction to Enthalpy 0.359356 Eh
Thermal correction to Gibbs Free Energy 0.263830 Eh
Sum of electronic and zero-point Energies -2180.503889 Eh
Sum of electronic and thermal Energies -2180.473024 Eh
Sum of electronic and thermal Enthalpies -2180.472080 Eh
Sum of electronic and thermal Free Energies -2180.567605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8862 0.4297 -0.2268 7.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0550 -198.2880 -199.4749 -3.1210 8.0983 -17.4452

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