GENERAL INFO

Title: 000023568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16099
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: -1695.41406191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1261 3.1869 3.1433 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1748 -164.6614 -187.5909 13.1561 -0.3624 1.4143

JOB |

Energies

Energy Value Units
SCF Done: -1695.41408379 Eh
Zero-point correction 0.394201 Eh
Thermal correction to Energy 0.421918 Eh
Thermal correction to Enthalpy 0.422862 Eh
Thermal correction to Gibbs Free Energy 0.333518 Eh
Sum of electronic and zero-point Energies -1695.019883 Eh
Sum of electronic and thermal Energies -1694.992166 Eh
Sum of electronic and thermal Enthalpies -1694.991222 Eh
Sum of electronic and thermal Free Energies -1695.080566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0686 3.3245 -3.0184 4.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5044 -164.3241 -188.6972 -13.6041 0.5680 -0.3450

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