GENERAL INFO

Title: 000002148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -683.322301108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7748 -4.4608 -2.2824 6.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4616 -76.8231 -83.9646 4.9664 1.6270 3.2012

JOB |

Energies

Energy Value Units
SCF Done: -683.322320330 Eh
Zero-point correction 0.182711 Eh
Thermal correction to Energy 0.196207 Eh
Thermal correction to Enthalpy 0.197151 Eh
Thermal correction to Gibbs Free Energy 0.140201 Eh
Sum of electronic and zero-point Energies -683.139609 Eh
Sum of electronic and thermal Energies -683.126113 Eh
Sum of electronic and thermal Enthalpies -683.125169 Eh
Sum of electronic and thermal Free Energies -683.182120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4372 -5.3119 -0.0104 6.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1563 -77.0178 -85.1621 4.3471 0.0086 -0.0500

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