GENERAL INFO

Title: 000104042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1449.83283651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 1.8075 -2.5881 3.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9832 -108.6366 -144.7303 -5.7203 11.0854 1.0056

JOB |

Energies

Energy Value Units
SCF Done: -1449.83286191 Eh
Zero-point correction 0.344049 Eh
Thermal correction to Energy 0.367648 Eh
Thermal correction to Enthalpy 0.368592 Eh
Thermal correction to Gibbs Free Energy 0.289861 Eh
Sum of electronic and zero-point Energies -1449.488813 Eh
Sum of electronic and thermal Energies -1449.465214 Eh
Sum of electronic and thermal Enthalpies -1449.464270 Eh
Sum of electronic and thermal Free Energies -1449.543001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3164 1.0978 1.7858 3.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5899 -109.6281 -145.1795 3.1153 11.1617 3.0814

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