GENERAL INFO

Title: 000005774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 3 O 4 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1994.16310960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7945 -8.2888 -1.1846 21.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7892 -146.4368 -171.5431 22.3296 24.1879 1.9307

JOB |

Energies

Energy Value Units
SCF Done: -1994.16314360 Eh
Zero-point correction 0.342189 Eh
Thermal correction to Energy 0.368144 Eh
Thermal correction to Enthalpy 0.369089 Eh
Thermal correction to Gibbs Free Energy 0.280087 Eh
Sum of electronic and zero-point Energies -1993.820954 Eh
Sum of electronic and thermal Energies -1993.794999 Eh
Sum of electronic and thermal Enthalpies -1993.794055 Eh
Sum of electronic and thermal Free Energies -1993.883056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.8870 -5.6356 -1.1667 22.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2862 -153.4394 -170.5913 -15.8423 15.9455 7.3332

Report data Creative Commons License
This HTML file Creative Commons License