GENERAL INFO

Title: 000112591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1694.40325162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8704 -4.2503 1.5185 8.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7428 -153.5779 -169.7024 -17.0041 -15.0303 0.1150

JOB |

Energies

Energy Value Units
SCF Done: -1694.40324774 Eh
Zero-point correction 0.379114 Eh
Thermal correction to Energy 0.407965 Eh
Thermal correction to Enthalpy 0.408909 Eh
Thermal correction to Gibbs Free Energy 0.315226 Eh
Sum of electronic and zero-point Energies -1694.024134 Eh
Sum of electronic and thermal Energies -1693.995283 Eh
Sum of electronic and thermal Enthalpies -1693.994339 Eh
Sum of electronic and thermal Free Energies -1694.088022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7268 4.1307 1.6348 9.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4218 -154.0382 -169.6686 -17.8332 14.0074 0.5480

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