GENERAL INFO

Title: 000002176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 7 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: -1861.55331624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6141 1.3518 -1.8394 2.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6012 -189.0719 -192.1898 11.0927 -5.4633 -4.8178

JOB |

Energies

Energy Value Units
SCF Done: -1861.55326494 Eh
Zero-point correction 0.386434 Eh
Thermal correction to Energy 0.417390 Eh
Thermal correction to Enthalpy 0.418335 Eh
Thermal correction to Gibbs Free Energy 0.322541 Eh
Sum of electronic and zero-point Energies -1861.166831 Eh
Sum of electronic and thermal Energies -1861.135874 Eh
Sum of electronic and thermal Enthalpies -1861.134930 Eh
Sum of electronic and thermal Free Energies -1861.230724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8485 2.1982 0.2030 2.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1467 -183.7100 -195.0897 15.2610 -3.8067 0.1411

Report data Creative Commons License
This HTML file Creative Commons License