GENERAL INFO

Title: 000149566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 4 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: -1751.46717501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9917 -1.2490 -8.6044 10.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8732 -174.1146 -183.1621 -16.1777 43.7410 8.0830

JOB |

Energies

Energy Value Units
SCF Done: -1751.46718488 Eh
Zero-point correction 0.413706 Eh
Thermal correction to Energy 0.443088 Eh
Thermal correction to Enthalpy 0.444032 Eh
Thermal correction to Gibbs Free Energy 0.351513 Eh
Sum of electronic and zero-point Energies -1751.053479 Eh
Sum of electronic and thermal Energies -1751.024097 Eh
Sum of electronic and thermal Enthalpies -1751.023153 Eh
Sum of electronic and thermal Free Energies -1751.115672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9679 -6.6754 5.5977 10.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5428 -166.1760 -193.5761 -12.3888 41.8118 2.1310

Report data Creative Commons License
This HTML file Creative Commons License