GENERAL INFO

Title: 000006543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 5 O 2 P 1 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: -1796.38156978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0201 0.4493 -0.8771 5.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6439 -92.9754 -126.4490 6.5610 7.9435 2.5806

JOB |

Energies

Energy Value Units
SCF Done: -1796.38161828 Eh
Zero-point correction 0.202431 Eh
Thermal correction to Energy 0.221791 Eh
Thermal correction to Enthalpy 0.222735 Eh
Thermal correction to Gibbs Free Energy 0.151421 Eh
Sum of electronic and zero-point Energies -1796.179187 Eh
Sum of electronic and thermal Energies -1796.159827 Eh
Sum of electronic and thermal Enthalpies -1796.158883 Eh
Sum of electronic and thermal Free Energies -1796.230197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0489 0.0426 -0.8261 5.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8954 -93.7882 -126.1217 8.1870 6.3565 -0.6482

Report data Creative Commons License
This HTML file Creative Commons License