GENERAL INFO

Title: 000290262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H20N5OP
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: -929.908811176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 1.0503 -3.1135 3.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3207 -80.7428 -96.3588 -0.0491 -1.8606 2.9088

JOB |

Energies

Energy Value Units
SCF Done: -929.908882188 Eh
Zero-point correction 0.279394 Eh
Thermal correction to Energy 0.297764 Eh
Thermal correction to Enthalpy 0.298708 Eh
Thermal correction to Gibbs Free Energy 0.233260 Eh
Sum of electronic and zero-point Energies -929.629488 Eh
Sum of electronic and thermal Energies -929.611118 Eh
Sum of electronic and thermal Enthalpies -929.610174 Eh
Sum of electronic and thermal Free Energies -929.675622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5842 -0.5312 3.2274 3.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3885 -80.3158 -96.2939 -0.3917 1.5138 1.4133

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