GENERAL INFO

Title: 000088820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56213
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: -643.891475043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6885 -3.1116 1.4809 3.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4959 -74.1652 -75.7376 -11.5813 5.2320 4.7398

JOB |

Energies

Energy Value Units
SCF Done: -643.891484928 Eh
Zero-point correction 0.152871 Eh
Thermal correction to Energy 0.164580 Eh
Thermal correction to Enthalpy 0.165524 Eh
Thermal correction to Gibbs Free Energy 0.112987 Eh
Sum of electronic and zero-point Energies -643.738613 Eh
Sum of electronic and thermal Energies -643.726905 Eh
Sum of electronic and thermal Enthalpies -643.725961 Eh
Sum of electronic and thermal Free Energies -643.778498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6892 2.6980 -2.1429 3.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4018 -70.8204 -78.6955 10.0585 -6.4476 4.6170

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