GENERAL INFO

Title: 000073133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 3
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: -683.227979536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1520 -0.3041 -0.0084 3.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6080 -78.8544 -82.2175 24.1851 0.0326 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -683.227989894 Eh
Zero-point correction 0.180733 Eh
Thermal correction to Energy 0.193357 Eh
Thermal correction to Enthalpy 0.194301 Eh
Thermal correction to Gibbs Free Energy 0.140461 Eh
Sum of electronic and zero-point Energies -683.047257 Eh
Sum of electronic and thermal Energies -683.034633 Eh
Sum of electronic and thermal Enthalpies -683.033689 Eh
Sum of electronic and thermal Free Energies -683.087529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1615 -0.1834 0.0090 3.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9378 -80.7327 -82.2176 -24.5357 0.0388 -0.0021

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