GENERAL INFO

Title: 000148623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 4
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: -758.404731351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4675 -4.2638 0.0323 6.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7226 -89.6004 -80.6203 16.8974 -0.0423 0.4083

JOB |

Energies

Energy Value Units
SCF Done: -758.404732675 Eh
Zero-point correction 0.185359 Eh
Thermal correction to Energy 0.198958 Eh
Thermal correction to Enthalpy 0.199903 Eh
Thermal correction to Gibbs Free Energy 0.143048 Eh
Sum of electronic and zero-point Energies -758.219374 Eh
Sum of electronic and thermal Energies -758.205774 Eh
Sum of electronic and thermal Enthalpies -758.204830 Eh
Sum of electronic and thermal Free Energies -758.261685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4884 -4.2408 -0.0944 6.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1802 -89.5933 -80.6294 -16.2043 -0.2058 -0.3011

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