GENERAL INFO

Title: 000093140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 5 O 6 P 1 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: -1890.41353682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9361 1.1188 -1.7248 7.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8822 -145.7978 -153.0748 31.9545 -0.3068 2.5728

JOB |

Energies

Energy Value Units
SCF Done: -1890.41344674 Eh
Zero-point correction 0.268748 Eh
Thermal correction to Energy 0.292337 Eh
Thermal correction to Enthalpy 0.293281 Eh
Thermal correction to Gibbs Free Energy 0.214258 Eh
Sum of electronic and zero-point Energies -1890.144699 Eh
Sum of electronic and thermal Energies -1890.121110 Eh
Sum of electronic and thermal Enthalpies -1890.120166 Eh
Sum of electronic and thermal Free Energies -1890.199189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9251 -1.8040 1.0618 7.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4343 -149.0065 -152.0096 -28.7214 -8.2462 2.5532

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