GENERAL INFO

Title: 000138518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -759.573546790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8287 4.3931 -0.0002 7.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7393 -84.9927 -86.4057 3.6115 -0.0023 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -759.573548273 Eh
Zero-point correction 0.206775 Eh
Thermal correction to Energy 0.222551 Eh
Thermal correction to Enthalpy 0.223495 Eh
Thermal correction to Gibbs Free Energy 0.162884 Eh
Sum of electronic and zero-point Energies -759.366773 Eh
Sum of electronic and thermal Energies -759.350998 Eh
Sum of electronic and thermal Enthalpies -759.350053 Eh
Sum of electronic and thermal Free Energies -759.410664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8945 4.3043 0.0002 7.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5900 -85.2615 -86.4057 -3.3588 -0.0010 0.0000

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