GENERAL INFO

Title: 000264014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167258
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: -683.180175771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5641 0.2033 1.1171 7.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7524 -78.9548 -82.2363 11.1110 3.3955 -0.3291

JOB |

Energies

Energy Value Units
SCF Done: -683.180178427 Eh
Zero-point correction 0.182622 Eh
Thermal correction to Energy 0.194726 Eh
Thermal correction to Enthalpy 0.195671 Eh
Thermal correction to Gibbs Free Energy 0.143906 Eh
Sum of electronic and zero-point Energies -682.997557 Eh
Sum of electronic and thermal Energies -682.985452 Eh
Sum of electronic and thermal Enthalpies -682.984508 Eh
Sum of electronic and thermal Free Energies -683.036272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5820 -0.1035 1.0036 7.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5645 -79.3900 -82.3632 11.0660 -2.8266 0.6928

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