GENERAL INFO

Title: 000021931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 2
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: -662.155136430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2271 3.0296 0.0025 7.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2603 -77.1317 -82.0218 4.6294 -0.0028 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -662.155138815 Eh
Zero-point correction 0.171705 Eh
Thermal correction to Energy 0.183773 Eh
Thermal correction to Enthalpy 0.184717 Eh
Thermal correction to Gibbs Free Energy 0.133443 Eh
Sum of electronic and zero-point Energies -661.983433 Eh
Sum of electronic and thermal Energies -661.971366 Eh
Sum of electronic and thermal Enthalpies -661.970422 Eh
Sum of electronic and thermal Free Energies -662.021696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1881 3.1210 -0.0003 7.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5570 -77.3952 -82.0219 5.0754 -0.0044 -0.0005

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