GENERAL INFO

Title: 000270199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O7S
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: -1825.88001318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9803 -0.3847 -1.6792 8.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0249 -177.4133 -148.4911 -11.1232 29.4208 -25.4106

JOB |

Energies

Energy Value Units
SCF Done: -1825.88006339 Eh
Zero-point correction 0.425761 Eh
Thermal correction to Energy 0.457859 Eh
Thermal correction to Enthalpy 0.458803 Eh
Thermal correction to Gibbs Free Energy 0.356377 Eh
Sum of electronic and zero-point Energies -1825.454303 Eh
Sum of electronic and thermal Energies -1825.422205 Eh
Sum of electronic and thermal Enthalpies -1825.421260 Eh
Sum of electronic and thermal Free Energies -1825.523687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7108 4.6256 0.4798 8.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3768 -170.4532 -190.4413 42.7086 9.0447 3.3380

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