GENERAL INFO

Title: 000193750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 7 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: -1848.09377297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4174 6.1135 -1.4924 7.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1413 -190.9765 -192.4859 -12.0237 2.1003 -8.1053

JOB |

Energies

Energy Value Units
SCF Done: -1848.09364384 Eh
Zero-point correction 0.444785 Eh
Thermal correction to Energy 0.476109 Eh
Thermal correction to Enthalpy 0.477054 Eh
Thermal correction to Gibbs Free Energy 0.376681 Eh
Sum of electronic and zero-point Energies -1847.648859 Eh
Sum of electronic and thermal Energies -1847.617534 Eh
Sum of electronic and thermal Enthalpies -1847.616590 Eh
Sum of electronic and thermal Free Energies -1847.716962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8731 5.8980 0.7675 7.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9581 -183.6477 -197.2661 -13.3440 -1.6991 -3.5751

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