GENERAL INFO

Title: 000161582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 3 O 2 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: -927.901589571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2496 -2.5509 3.3162 4.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9797 -77.9818 -89.6175 0.1393 -14.2271 -0.2604

JOB |

Energies

Energy Value Units
SCF Done: -927.901578073 Eh
Zero-point correction 0.173224 Eh
Thermal correction to Energy 0.186425 Eh
Thermal correction to Enthalpy 0.187369 Eh
Thermal correction to Gibbs Free Energy 0.132535 Eh
Sum of electronic and zero-point Energies -927.728354 Eh
Sum of electronic and thermal Energies -927.715153 Eh
Sum of electronic and thermal Enthalpies -927.714209 Eh
Sum of electronic and thermal Free Energies -927.769043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0443 -1.1171 4.1402 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1237 -79.6230 -89.6678 -6.1435 -11.4388 -3.5296

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