GENERAL INFO

Title: 000125135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 8 S 1
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: -1860.75211996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3443 -4.3464 2.8843 9.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0255 -170.0822 -172.1101 -17.6466 4.1144 8.9758

JOB |

Energies

Energy Value Units
SCF Done: -1860.75214256 Eh
Zero-point correction 0.379759 Eh
Thermal correction to Energy 0.411398 Eh
Thermal correction to Enthalpy 0.412342 Eh
Thermal correction to Gibbs Free Energy 0.306721 Eh
Sum of electronic and zero-point Energies -1860.372384 Eh
Sum of electronic and thermal Energies -1860.340745 Eh
Sum of electronic and thermal Enthalpies -1860.339800 Eh
Sum of electronic and thermal Free Energies -1860.445422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2020 2.8590 1.9971 9.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3762 -166.8772 -168.6662 -7.4342 -2.5278 -8.2141

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