GENERAL INFO

Title: 000039679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -1562.79012671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5640 -2.4830 0.9270 3.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3387 -133.1264 -161.2317 1.3553 2.6955 4.4033

JOB |

Energies

Energy Value Units
SCF Done: -1562.79015064 Eh
Zero-point correction 0.343734 Eh
Thermal correction to Energy 0.368261 Eh
Thermal correction to Enthalpy 0.369205 Eh
Thermal correction to Gibbs Free Energy 0.285820 Eh
Sum of electronic and zero-point Energies -1562.446417 Eh
Sum of electronic and thermal Energies -1562.421890 Eh
Sum of electronic and thermal Enthalpies -1562.420945 Eh
Sum of electronic and thermal Free Energies -1562.504331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4285 -2.5508 0.9602 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5596 -132.7794 -161.6637 2.2751 2.7598 3.5215

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