GENERAL INFO

Title: 000099886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 O 4 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: -1713.51412098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3423 2.8714 2.0917 3.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6150 -162.6704 -180.7774 7.2885 5.1844 4.8377

JOB |

Energies

Energy Value Units
SCF Done: -1713.51419473 Eh
Zero-point correction 0.408397 Eh
Thermal correction to Energy 0.438309 Eh
Thermal correction to Enthalpy 0.439253 Eh
Thermal correction to Gibbs Free Energy 0.343014 Eh
Sum of electronic and zero-point Energies -1713.105798 Eh
Sum of electronic and thermal Energies -1713.075886 Eh
Sum of electronic and thermal Enthalpies -1713.074941 Eh
Sum of electronic and thermal Free Energies -1713.171180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3882 -3.3051 1.2887 3.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3095 -160.4328 -181.9153 8.8232 -1.8662 -0.0342

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