GENERAL INFO

Title: 000219132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O3
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: -604.634694636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3100 0.1634 -0.0553 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5785 -58.6327 -70.2175 16.1249 -0.1634 0.6875

JOB |

Energies

Energy Value Units
SCF Done: -604.634694577 Eh
Zero-point correction 0.123725 Eh
Thermal correction to Energy 0.134085 Eh
Thermal correction to Enthalpy 0.135029 Eh
Thermal correction to Gibbs Free Energy 0.086962 Eh
Sum of electronic and zero-point Energies -604.510970 Eh
Sum of electronic and thermal Energies -604.500609 Eh
Sum of electronic and thermal Enthalpies -604.499665 Eh
Sum of electronic and thermal Free Energies -604.547733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3080 0.1977 0.0013 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2307 -59.0970 -70.2310 16.5674 -0.0039 0.0010

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