GENERAL INFO

Title: 000002471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 5 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: -1541.81073992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2422 1.5940 -2.9963 9.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4043 -132.1635 -158.4076 -4.7902 7.7941 8.2017

JOB |

Energies

Energy Value Units
SCF Done: -1541.81074355 Eh
Zero-point correction 0.344692 Eh
Thermal correction to Energy 0.371192 Eh
Thermal correction to Enthalpy 0.372136 Eh
Thermal correction to Gibbs Free Energy 0.284888 Eh
Sum of electronic and zero-point Energies -1541.466052 Eh
Sum of electronic and thermal Energies -1541.439552 Eh
Sum of electronic and thermal Enthalpies -1541.438607 Eh
Sum of electronic and thermal Free Energies -1541.525855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3734 -0.9927 2.8466 9.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0956 -132.6010 -158.3873 -7.0859 9.1324 -5.4386

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