GENERAL INFO

Title: 000200927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 5 O 1 P 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: -1040.48600301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3149 1.3531 -3.4625 5.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5957 -93.3997 -103.0856 -1.3415 -8.4708 2.4649

JOB |

Energies

Energy Value Units
SCF Done: -1040.48594235 Eh
Zero-point correction 0.231630 Eh
Thermal correction to Energy 0.248534 Eh
Thermal correction to Enthalpy 0.249478 Eh
Thermal correction to Gibbs Free Energy 0.184869 Eh
Sum of electronic and zero-point Energies -1040.254312 Eh
Sum of electronic and thermal Energies -1040.237409 Eh
Sum of electronic and thermal Enthalpies -1040.236464 Eh
Sum of electronic and thermal Free Energies -1040.301073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2433 2.1689 3.1196 5.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4791 -96.4241 -101.1161 -0.4901 -7.6482 -4.1128

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