GENERAL INFO

Title: 000195480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1581.27593292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8530 1.7140 -0.7312 6.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1068 -159.3682 -172.0951 14.0440 -4.9471 1.0734

JOB |

Energies

Energy Value Units
SCF Done: -1581.27593251 Eh
Zero-point correction 0.375687 Eh
Thermal correction to Energy 0.402393 Eh
Thermal correction to Enthalpy 0.403337 Eh
Thermal correction to Gibbs Free Energy 0.317163 Eh
Sum of electronic and zero-point Energies -1580.900246 Eh
Sum of electronic and thermal Energies -1580.873539 Eh
Sum of electronic and thermal Enthalpies -1580.872595 Eh
Sum of electronic and thermal Free Energies -1580.958769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3790 -2.9563 0.2480 6.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9961 -153.9610 -170.6517 20.3313 -4.3797 -6.8062

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