GENERAL INFO

Title: 000195267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1902.11967041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9284 3.8274 4.4123 9.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5691 -191.3689 -188.0073 -26.1511 -3.2583 -20.1566

JOB |

Energies

Energy Value Units
SCF Done: -1902.11961166 Eh
Zero-point correction 0.439357 Eh
Thermal correction to Energy 0.472879 Eh
Thermal correction to Enthalpy 0.473823 Eh
Thermal correction to Gibbs Free Energy 0.368910 Eh
Sum of electronic and zero-point Energies -1901.680254 Eh
Sum of electronic and thermal Energies -1901.646733 Eh
Sum of electronic and thermal Enthalpies -1901.645788 Eh
Sum of electronic and thermal Free Energies -1901.750702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3874 -2.0046 2.7846 9.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0423 -180.8940 -188.6709 -19.9962 -4.1829 15.2614

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