GENERAL INFO

Title: 000150292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -643.988321465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1634 -0.0214 1.0135 1.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3872 -89.9223 -75.3043 -3.2551 5.2400 -1.7266

JOB |

Energies

Energy Value Units
SCF Done: -643.988311920 Eh
Zero-point correction 0.152080 Eh
Thermal correction to Energy 0.164468 Eh
Thermal correction to Enthalpy 0.165412 Eh
Thermal correction to Gibbs Free Energy 0.111220 Eh
Sum of electronic and zero-point Energies -643.836232 Eh
Sum of electronic and thermal Energies -643.823844 Eh
Sum of electronic and thermal Enthalpies -643.822900 Eh
Sum of electronic and thermal Free Energies -643.877092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1571 0.1217 1.0138 1.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6740 -89.3902 -75.8936 -4.0013 -4.8274 3.1532

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