GENERAL INFO

Title: 000149567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1826.60276832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7570 -4.5100 -8.9580 10.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9218 -171.6674 -204.4023 34.9777 29.9171 -10.5913

JOB |

Energies

Energy Value Units
SCF Done: -1826.60276096 Eh
Zero-point correction 0.418439 Eh
Thermal correction to Energy 0.449566 Eh
Thermal correction to Enthalpy 0.450511 Eh
Thermal correction to Gibbs Free Energy 0.352395 Eh
Sum of electronic and zero-point Energies -1826.184322 Eh
Sum of electronic and thermal Energies -1826.153194 Eh
Sum of electronic and thermal Enthalpies -1826.152250 Eh
Sum of electronic and thermal Free Energies -1826.250366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 6.6114 7.5649 10.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9239 -172.0237 -200.3346 -35.1259 -21.3307 -17.4466

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