GENERAL INFO

Title: 000095068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -645.229455520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7196 -2.1009 4.0332 7.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6402 -79.3428 -78.1358 -6.3773 -2.2550 4.5164

JOB |

Energies

Energy Value Units
SCF Done: -645.229440991 Eh
Zero-point correction 0.175924 Eh
Thermal correction to Energy 0.188040 Eh
Thermal correction to Enthalpy 0.188984 Eh
Thermal correction to Gibbs Free Energy 0.135623 Eh
Sum of electronic and zero-point Energies -645.053517 Eh
Sum of electronic and thermal Energies -645.041401 Eh
Sum of electronic and thermal Enthalpies -645.040457 Eh
Sum of electronic and thermal Free Energies -645.093818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9993 -1.4965 -3.8935 7.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8407 -79.8159 -78.6131 6.7046 -2.1064 -4.8738

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