GENERAL INFO

Title: 000178871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 O 6 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: -1824.45197830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7059 4.2881 2.0985 4.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3100 -158.8636 -190.6552 14.0799 30.0311 -10.0166

JOB |

Energies

Energy Value Units
SCF Done: -1824.45191579 Eh
Zero-point correction 0.387200 Eh
Thermal correction to Energy 0.418642 Eh
Thermal correction to Enthalpy 0.419586 Eh
Thermal correction to Gibbs Free Energy 0.319418 Eh
Sum of electronic and zero-point Energies -1824.064715 Eh
Sum of electronic and thermal Energies -1824.033274 Eh
Sum of electronic and thermal Enthalpies -1824.032330 Eh
Sum of electronic and thermal Free Energies -1824.132498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0184 -4.0635 2.3964 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3230 -156.2126 -191.4324 7.2736 -30.7195 4.9312

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