GENERAL INFO

Title: 000208268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 2 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: -1706.79157496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1132 -0.7727 2.3156 3.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7682 -110.5188 -109.8413 4.0602 12.4378 -5.9208

JOB |

Energies

Energy Value Units
SCF Done: -1706.79176002 Eh
Zero-point correction 0.176445 Eh
Thermal correction to Energy 0.194256 Eh
Thermal correction to Enthalpy 0.195201 Eh
Thermal correction to Gibbs Free Energy 0.128245 Eh
Sum of electronic and zero-point Energies -1706.615315 Eh
Sum of electronic and thermal Energies -1706.597504 Eh
Sum of electronic and thermal Enthalpies -1706.596559 Eh
Sum of electronic and thermal Free Energies -1706.663515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0471 -1.4385 -2.0395 3.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5976 -108.0450 -107.8380 -7.3283 13.9036 2.7020

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