GENERAL INFO

Title: 000065646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1900.95351449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7855 6.8979 5.2506 8.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1024 -205.8653 -198.6531 -21.4753 -26.3784 2.5534

JOB |

Energies

Energy Value Units
SCF Done: -1900.95342132 Eh
Zero-point correction 0.416863 Eh
Thermal correction to Energy 0.447575 Eh
Thermal correction to Enthalpy 0.448520 Eh
Thermal correction to Gibbs Free Energy 0.350852 Eh
Sum of electronic and zero-point Energies -1900.536558 Eh
Sum of electronic and thermal Energies -1900.505846 Eh
Sum of electronic and thermal Enthalpies -1900.504902 Eh
Sum of electronic and thermal Free Energies -1900.602569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6685 -7.2534 4.7645 8.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1779 -207.7911 -198.2098 -22.6392 24.4294 -2.8573

Report data Creative Commons License
This HTML file Creative Commons License