GENERAL INFO

Title: 000004608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 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: -1672.14667574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6263 -2.2752 -1.6428 5.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2692 -160.2407 -180.5575 19.7368 19.0954 -1.2330

JOB |

Energies

Energy Value Units
SCF Done: -1672.14654697 Eh
Zero-point correction 0.352675 Eh
Thermal correction to Energy 0.378508 Eh
Thermal correction to Enthalpy 0.379452 Eh
Thermal correction to Gibbs Free Energy 0.295008 Eh
Sum of electronic and zero-point Energies -1671.793872 Eh
Sum of electronic and thermal Energies -1671.768039 Eh
Sum of electronic and thermal Enthalpies -1671.767095 Eh
Sum of electronic and thermal Free Energies -1671.851539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6046 2.4970 -1.3575 5.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8213 -158.2366 -182.5571 19.3367 -17.3548 2.0036

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