GENERAL INFO

Title: 000001132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 4 O 7 P 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2292.92108199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3812 8.3947 -1.2989 11.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1670 -121.7903 -170.0985 -5.8685 7.9939 -3.6765

JOB |

Energies

Energy Value Units
SCF Done: -2292.92113788 Eh
Zero-point correction 0.327840 Eh
Thermal correction to Energy 0.355993 Eh
Thermal correction to Enthalpy 0.356937 Eh
Thermal correction to Gibbs Free Energy 0.270670 Eh
Sum of electronic and zero-point Energies -2292.593298 Eh
Sum of electronic and thermal Energies -2292.565145 Eh
Sum of electronic and thermal Enthalpies -2292.564201 Eh
Sum of electronic and thermal Free Energies -2292.650467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9122 -10.1948 0.8528 11.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2324 -117.1848 -169.9341 -13.4291 -4.5801 -6.1100

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