GENERAL INFO

Title: 000162190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 3
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: -775.436797916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7515 0.9303 -0.1058 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5073 -106.1181 -94.4800 9.1881 -1.0984 -0.3620

JOB |

Energies

Energy Value Units
SCF Done: -775.436798089 Eh
Zero-point correction 0.181208 Eh
Thermal correction to Energy 0.196322 Eh
Thermal correction to Enthalpy 0.197267 Eh
Thermal correction to Gibbs Free Energy 0.138031 Eh
Sum of electronic and zero-point Energies -775.255590 Eh
Sum of electronic and thermal Energies -775.240476 Eh
Sum of electronic and thermal Enthalpies -775.239531 Eh
Sum of electronic and thermal Free Energies -775.298767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7677 -0.8685 -0.0056 3.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9321 -106.4413 -94.5141 8.3797 0.0271 -0.0170

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