GENERAL INFO

Title: 000191239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 O 5 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: -1776.01405389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5441 2.3052 -2.0800 4.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6696 -142.5796 -141.3809 -10.4177 -21.6913 -4.4543

JOB |

Energies

Energy Value Units
SCF Done: -1776.01401976 Eh
Zero-point correction 0.234971 Eh
Thermal correction to Energy 0.256853 Eh
Thermal correction to Enthalpy 0.257797 Eh
Thermal correction to Gibbs Free Energy 0.180645 Eh
Sum of electronic and zero-point Energies -1775.779049 Eh
Sum of electronic and thermal Energies -1775.757167 Eh
Sum of electronic and thermal Enthalpies -1775.756223 Eh
Sum of electronic and thermal Free Energies -1775.833375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4467 -2.5391 1.9181 4.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7961 -141.4157 -141.8491 10.0917 21.4070 -3.4476

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