GENERAL INFO

Title: 000004415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1695.41018840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1555 1.5549 0.7780 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7761 -187.3344 -159.1949 -2.0176 -4.6447 0.7551

JOB |

Energies

Energy Value Units
SCF Done: -1695.41016528 Eh
Zero-point correction 0.393841 Eh
Thermal correction to Energy 0.421702 Eh
Thermal correction to Enthalpy 0.422646 Eh
Thermal correction to Gibbs Free Energy 0.332843 Eh
Sum of electronic and zero-point Energies -1695.016324 Eh
Sum of electronic and thermal Energies -1694.988463 Eh
Sum of electronic and thermal Enthalpies -1694.987519 Eh
Sum of electronic and thermal Free Energies -1695.077322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1652 1.3178 1.1325 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1202 -164.1365 -182.6514 2.2646 -4.5989 -9.2920

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