GENERAL INFO

Title: 000002268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 3 O 3 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: -1914.30475752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5430 -0.9127 1.0190 4.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8468 -128.0592 -141.5563 -16.8240 -8.3124 -0.0837

JOB |

Energies

Energy Value Units
SCF Done: -1914.30462933 Eh
Zero-point correction 0.217561 Eh
Thermal correction to Energy 0.237968 Eh
Thermal correction to Enthalpy 0.238912 Eh
Thermal correction to Gibbs Free Energy 0.166126 Eh
Sum of electronic and zero-point Energies -1914.087068 Eh
Sum of electronic and thermal Energies -1914.066662 Eh
Sum of electronic and thermal Enthalpies -1914.065718 Eh
Sum of electronic and thermal Free Energies -1914.138503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5995 0.7217 -0.9181 4.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3656 -128.7621 -140.5033 18.0997 6.1434 -1.0787

Report data Creative Commons License
This HTML file Creative Commons License