GENERAL INFO

Title: 000030148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2106.10929260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2957 1.2995 2.1965 4.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6239 -198.3909 -184.7555 30.5563 -11.6989 3.2442

JOB |

Energies

Energy Value Units
SCF Done: -2106.10929456 Eh
Zero-point correction 0.342378 Eh
Thermal correction to Energy 0.370474 Eh
Thermal correction to Enthalpy 0.371418 Eh
Thermal correction to Gibbs Free Energy 0.281579 Eh
Sum of electronic and zero-point Energies -2105.766916 Eh
Sum of electronic and thermal Energies -2105.738820 Eh
Sum of electronic and thermal Enthalpies -2105.737876 Eh
Sum of electronic and thermal Free Energies -2105.827715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1411 -0.8973 2.6491 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9110 -203.0931 -184.5113 27.6193 3.0559 1.7772

Report data Creative Commons License
This HTML file Creative Commons License