GENERAL INFO

Title: 000002349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 4 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: -1427.59405448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9255 -3.9723 1.7673 4.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5122 -155.1035 -144.9051 -1.1815 2.6016 -0.4006

JOB |

Energies

Energy Value Units
SCF Done: -1427.59406975 Eh
Zero-point correction 0.316359 Eh
Thermal correction to Energy 0.338877 Eh
Thermal correction to Enthalpy 0.339822 Eh
Thermal correction to Gibbs Free Energy 0.260235 Eh
Sum of electronic and zero-point Energies -1427.277711 Eh
Sum of electronic and thermal Energies -1427.255192 Eh
Sum of electronic and thermal Enthalpies -1427.254248 Eh
Sum of electronic and thermal Free Energies -1427.333834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7474 3.3366 -2.9021 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2537 -152.8653 -145.2133 1.4279 -0.7878 1.2828

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