GENERAL INFO

Title: 000196476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 5 O 3 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: -1187.21445731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7071 2.0367 -0.6524 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7289 -115.6053 -108.7954 11.8118 -0.8305 -7.2364

JOB |

Energies

Energy Value Units
SCF Done: -1187.21445766 Eh
Zero-point correction 0.171835 Eh
Thermal correction to Energy 0.188844 Eh
Thermal correction to Enthalpy 0.189788 Eh
Thermal correction to Gibbs Free Energy 0.123552 Eh
Sum of electronic and zero-point Energies -1187.042622 Eh
Sum of electronic and thermal Energies -1187.025614 Eh
Sum of electronic and thermal Enthalpies -1187.024670 Eh
Sum of electronic and thermal Free Energies -1187.090905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7422 0.6716 2.0175 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6596 -118.3828 -106.0747 -6.6075 -9.0733 -5.8183

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