GENERAL INFO

Title: 000071449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 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: -2085.23157811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8468 -0.7591 0.5572 3.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1835 -159.9982 -180.4829 -29.5586 4.1297 0.3906

JOB |

Energies

Energy Value Units
SCF Done: -2085.23155987 Eh
Zero-point correction 0.345604 Eh
Thermal correction to Energy 0.376269 Eh
Thermal correction to Enthalpy 0.377213 Eh
Thermal correction to Gibbs Free Energy 0.277434 Eh
Sum of electronic and zero-point Energies -2084.885956 Eh
Sum of electronic and thermal Energies -2084.855291 Eh
Sum of electronic and thermal Enthalpies -2084.854346 Eh
Sum of electronic and thermal Free Energies -2084.954126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8819 0.6096 0.4893 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7556 -157.8275 -180.2112 -27.8249 -4.1511 0.9292

Report data Creative Commons License
This HTML file Creative Commons License