GENERAL INFO

Title: 000000193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 6 O 5 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: -1646.57154848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4537 -1.0077 0.7603 1.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6128 -150.8680 -167.8501 8.6884 -3.4220 -7.7943

JOB |

Energies

Energy Value Units
SCF Done: -1646.57159894 Eh
Zero-point correction 0.355650 Eh
Thermal correction to Energy 0.380796 Eh
Thermal correction to Enthalpy 0.381740 Eh
Thermal correction to Gibbs Free Energy 0.298455 Eh
Sum of electronic and zero-point Energies -1646.215949 Eh
Sum of electronic and thermal Energies -1646.190803 Eh
Sum of electronic and thermal Enthalpies -1646.189859 Eh
Sum of electronic and thermal Free Energies -1646.273144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5975 -0.3550 1.0135 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3411 -170.8535 -150.0394 -0.0400 9.5552 -0.7522

Report data Creative Commons License
This HTML file Creative Commons License