GENERAL INFO

Title: 000189762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 5 O 7 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: -1966.77648713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4003 -4.2211 -1.9845 7.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2992 -144.7462 -168.4374 10.0572 -9.0367 -0.4514

JOB |

Energies

Energy Value Units
SCF Done: -1966.77653313 Eh
Zero-point correction 0.294099 Eh
Thermal correction to Energy 0.319660 Eh
Thermal correction to Enthalpy 0.320604 Eh
Thermal correction to Gibbs Free Energy 0.237972 Eh
Sum of electronic and zero-point Energies -1966.482434 Eh
Sum of electronic and thermal Energies -1966.456873 Eh
Sum of electronic and thermal Enthalpies -1966.455929 Eh
Sum of electronic and thermal Free Energies -1966.538561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4905 -4.0139 -2.1615 7.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1851 -146.0387 -165.8598 11.2363 -6.3212 2.4158

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