GENERAL INFO

Title: 000217974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130934
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: -1506.09252761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4257 1.1169 -3.5466 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3341 -159.4359 -145.6744 -3.0017 -3.3443 4.1484

JOB |

Energies

Energy Value Units
SCF Done: -1506.09245271 Eh
Zero-point correction 0.373941 Eh
Thermal correction to Energy 0.398383 Eh
Thermal correction to Enthalpy 0.399327 Eh
Thermal correction to Gibbs Free Energy 0.316054 Eh
Sum of electronic and zero-point Energies -1505.718511 Eh
Sum of electronic and thermal Energies -1505.694070 Eh
Sum of electronic and thermal Enthalpies -1505.693126 Eh
Sum of electronic and thermal Free Energies -1505.776399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4799 -0.2399 3.1081 3.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6387 -155.2083 -143.5022 -9.6398 3.8928 -0.4206

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