GENERAL INFO

Title: 000244031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.355810879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5624 1.0213 -1.7718 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1085 -80.8122 -99.1511 10.0138 -9.0815 -0.4015

JOB |

Energies

Energy Value Units
SCF Done: -758.355831275 Eh
Zero-point correction 0.186176 Eh
Thermal correction to Energy 0.200472 Eh
Thermal correction to Enthalpy 0.201416 Eh
Thermal correction to Gibbs Free Energy 0.142090 Eh
Sum of electronic and zero-point Energies -758.169656 Eh
Sum of electronic and thermal Energies -758.155359 Eh
Sum of electronic and thermal Enthalpies -758.154415 Eh
Sum of electronic and thermal Free Energies -758.213741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6067 2.0280 0.1327 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6080 -93.4935 -86.9026 13.8412 6.9967 5.7527

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