GENERAL INFO

Title: 000187627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1450.54871417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4843 -5.6076 1.9063 5.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1206 -142.6438 -143.9513 7.0973 11.9029 9.9184

JOB |

Energies

Energy Value Units
SCF Done: -1450.54857674 Eh
Zero-point correction 0.352129 Eh
Thermal correction to Energy 0.376462 Eh
Thermal correction to Enthalpy 0.377406 Eh
Thermal correction to Gibbs Free Energy 0.296316 Eh
Sum of electronic and zero-point Energies -1450.196448 Eh
Sum of electronic and thermal Energies -1450.172115 Eh
Sum of electronic and thermal Enthalpies -1450.171171 Eh
Sum of electronic and thermal Free Energies -1450.252261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6859 3.1647 -4.9828 5.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7619 -139.9866 -151.9567 -13.5979 -5.8885 1.5890

Report data Creative Commons License
This HTML file Creative Commons License