GENERAL INFO

Title: 000040674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 2 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: -1601.20618253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1267 4.5299 1.4340 5.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8755 -174.7017 -170.6608 33.9912 13.7246 -10.2541

JOB |

Energies

Energy Value Units
SCF Done: -1601.20624211 Eh
Zero-point correction 0.407617 Eh
Thermal correction to Energy 0.434999 Eh
Thermal correction to Enthalpy 0.435943 Eh
Thermal correction to Gibbs Free Energy 0.345464 Eh
Sum of electronic and zero-point Energies -1600.798625 Eh
Sum of electronic and thermal Energies -1600.771243 Eh
Sum of electronic and thermal Enthalpies -1600.770299 Eh
Sum of electronic and thermal Free Energies -1600.860779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6151 3.9140 -1.9911 5.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8559 -165.0674 -173.7475 -23.1801 18.5810 8.7111

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