GENERAL INFO

Title: 000004368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1749.24657274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8970 0.3093 2.2662 5.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1972 -149.9898 -207.4606 -12.9142 -11.9140 -8.0075

JOB |

Energies

Energy Value Units
SCF Done: -1749.24655924 Eh
Zero-point correction 0.383022 Eh
Thermal correction to Energy 0.412387 Eh
Thermal correction to Enthalpy 0.413331 Eh
Thermal correction to Gibbs Free Energy 0.320733 Eh
Sum of electronic and zero-point Energies -1748.863537 Eh
Sum of electronic and thermal Energies -1748.834173 Eh
Sum of electronic and thermal Enthalpies -1748.833229 Eh
Sum of electronic and thermal Free Energies -1748.925827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6266 0.3577 2.7718 5.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8548 -168.0752 -192.8678 -22.4351 -5.6671 -22.4894

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