GENERAL INFO

Title: 000134482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74409
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: -758.499567786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3943 0.5583 2.5778 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7898 -98.2841 -85.2936 -8.5888 1.7318 2.5915

JOB |

Energies

Energy Value Units
SCF Done: -758.499615949 Eh
Zero-point correction 0.188980 Eh
Thermal correction to Energy 0.202122 Eh
Thermal correction to Enthalpy 0.203066 Eh
Thermal correction to Gibbs Free Energy 0.148111 Eh
Sum of electronic and zero-point Energies -758.310636 Eh
Sum of electronic and thermal Energies -758.297494 Eh
Sum of electronic and thermal Enthalpies -758.296550 Eh
Sum of electronic and thermal Free Energies -758.351505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3833 1.2317 -2.3481 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3526 -96.7577 -87.3889 7.6526 3.4613 -5.4012

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