GENERAL INFO

Title: 000226261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.168971106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0604 3.3264 -0.4800 7.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9175 -77.2173 -83.4068 -5.3892 2.3120 5.9321

JOB |

Energies

Energy Value Units
SCF Done: -683.168963365 Eh
Zero-point correction 0.180542 Eh
Thermal correction to Energy 0.193683 Eh
Thermal correction to Enthalpy 0.194628 Eh
Thermal correction to Gibbs Free Energy 0.138915 Eh
Sum of electronic and zero-point Energies -682.988421 Eh
Sum of electronic and thermal Energies -682.975280 Eh
Sum of electronic and thermal Enthalpies -682.974336 Eh
Sum of electronic and thermal Free Energies -683.030049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1811 1.9673 -2.3890 7.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2355 -74.3451 -86.8888 -2.6039 5.0318 -1.7545

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