GENERAL INFO

Title: 000265076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N4OP
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: -985.201414059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7233 -0.0526 -0.9441 1.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0734 -89.7264 -99.8932 -3.0653 -4.0471 6.9400

JOB |

Energies

Energy Value Units
SCF Done: -985.201437458 Eh
Zero-point correction 0.216634 Eh
Thermal correction to Energy 0.231736 Eh
Thermal correction to Enthalpy 0.232680 Eh
Thermal correction to Gibbs Free Energy 0.172002 Eh
Sum of electronic and zero-point Energies -984.984804 Eh
Sum of electronic and thermal Energies -984.969702 Eh
Sum of electronic and thermal Enthalpies -984.968758 Eh
Sum of electronic and thermal Free Energies -985.029436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5707 0.8603 0.8102 1.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0967 -87.7579 -103.4306 2.4747 2.6398 -0.3518

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