GENERAL INFO

Title: 000248942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N4O3P
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: -1173.47316782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2061 3.0784 -4.2708 7.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1543 -110.6891 -111.1633 15.0054 -11.8459 6.0125

JOB |

Energies

Energy Value Units
SCF Done: -1173.47313241 Eh
Zero-point correction 0.229519 Eh
Thermal correction to Energy 0.247500 Eh
Thermal correction to Enthalpy 0.248444 Eh
Thermal correction to Gibbs Free Energy 0.180553 Eh
Sum of electronic and zero-point Energies -1173.243614 Eh
Sum of electronic and thermal Energies -1173.225632 Eh
Sum of electronic and thermal Enthalpies -1173.224688 Eh
Sum of electronic and thermal Free Energies -1173.292579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6115 -3.7019 3.1016 7.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0735 -106.4132 -114.2045 14.4451 -11.8487 7.0318

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