GENERAL INFO

Title: 000150610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 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: -1940.21416145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -6.5742 -1.9381 7.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8075 -199.8311 -199.0782 -35.0654 -12.4203 -4.0161

JOB |

Energies

Energy Value Units
SCF Done: -1940.21413504 Eh
Zero-point correction 0.446017 Eh
Thermal correction to Energy 0.478059 Eh
Thermal correction to Enthalpy 0.479003 Eh
Thermal correction to Gibbs Free Energy 0.378958 Eh
Sum of electronic and zero-point Energies -1939.768118 Eh
Sum of electronic and thermal Energies -1939.736076 Eh
Sum of electronic and thermal Enthalpies -1939.735132 Eh
Sum of electronic and thermal Free Energies -1939.835177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0096 -6.7076 0.3886 7.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5626 -197.7239 -197.2860 35.1091 -3.4572 2.6834

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