GENERAL INFO

Title: 000190102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -1488.65273431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8244 4.1162 -2.0733 4.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3041 -163.0147 -146.4548 -5.2051 -18.7674 6.4232

JOB |

Energies

Energy Value Units
SCF Done: -1488.65279773 Eh
Zero-point correction 0.357205 Eh
Thermal correction to Energy 0.382976 Eh
Thermal correction to Enthalpy 0.383920 Eh
Thermal correction to Gibbs Free Energy 0.298899 Eh
Sum of electronic and zero-point Energies -1488.295592 Eh
Sum of electronic and thermal Energies -1488.269822 Eh
Sum of electronic and thermal Enthalpies -1488.268878 Eh
Sum of electronic and thermal Free Energies -1488.353899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1097 -0.8285 -4.4737 4.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6547 -152.5324 -165.4429 -15.0198 2.5353 -1.9624

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