GENERAL INFO

Title: 000265307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O4S
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: -1505.93983330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2919 -1.0361 7.1045 7.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0393 -142.0894 -161.2113 10.5437 6.0113 -0.3620

JOB |

Energies

Energy Value Units
SCF Done: -1505.93982213 Eh
Zero-point correction 0.372185 Eh
Thermal correction to Energy 0.397488 Eh
Thermal correction to Enthalpy 0.398432 Eh
Thermal correction to Gibbs Free Energy 0.312980 Eh
Sum of electronic and zero-point Energies -1505.567637 Eh
Sum of electronic and thermal Energies -1505.542334 Eh
Sum of electronic and thermal Enthalpies -1505.541390 Eh
Sum of electronic and thermal Free Energies -1505.626842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2370 3.0852 -6.5022 7.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6250 -145.9850 -161.8161 -1.5905 -3.1404 0.8503

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