GENERAL INFO

Title: 000122437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: -1825.39825667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4050 5.0000 -0.9559 22.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0233 -179.6196 -202.1241 -1.4516 14.4790 4.3944

JOB |

Energies

Energy Value Units
SCF Done: -1825.39827769 Eh
Zero-point correction 0.395013 Eh
Thermal correction to Energy 0.425477 Eh
Thermal correction to Enthalpy 0.426421 Eh
Thermal correction to Gibbs Free Energy 0.330182 Eh
Sum of electronic and zero-point Energies -1825.003264 Eh
Sum of electronic and thermal Energies -1824.972801 Eh
Sum of electronic and thermal Enthalpies -1824.971857 Eh
Sum of electronic and thermal Free Energies -1825.068096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.4890 4.5367 1.2528 22.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2751 -179.1395 -202.7013 -1.4443 15.2672 -3.0920

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