GENERAL INFO

Title: 000062985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 4 O 4 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: -1425.00185002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0621 7.1976 -2.3036 8.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7348 -148.0350 -130.8971 -0.2004 6.4311 10.4317

JOB |

Energies

Energy Value Units
SCF Done: -1425.00180630 Eh
Zero-point correction 0.353028 Eh
Thermal correction to Energy 0.377039 Eh
Thermal correction to Enthalpy 0.377983 Eh
Thermal correction to Gibbs Free Energy 0.299082 Eh
Sum of electronic and zero-point Energies -1424.648778 Eh
Sum of electronic and thermal Energies -1424.624767 Eh
Sum of electronic and thermal Enthalpies -1424.623823 Eh
Sum of electronic and thermal Free Energies -1424.702724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4064 -1.5778 0.6586 8.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6828 -152.4379 -130.8949 -0.8517 -5.2640 -11.8447

Report data Creative Commons License
This HTML file Creative Commons License