GENERAL INFO

Title: 000150717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -604.619366120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 5.5295 -0.0419 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7058 -67.9626 -67.5821 1.1198 0.7548 0.0356

JOB |

Energies

Energy Value Units
SCF Done: -604.619373388 Eh
Zero-point correction 0.123120 Eh
Thermal correction to Energy 0.132798 Eh
Thermal correction to Enthalpy 0.133742 Eh
Thermal correction to Gibbs Free Energy 0.087853 Eh
Sum of electronic and zero-point Energies -604.496254 Eh
Sum of electronic and thermal Energies -604.486576 Eh
Sum of electronic and thermal Enthalpies -604.485632 Eh
Sum of electronic and thermal Free Energies -604.531521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3805 5.4098 0.0136 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4068 -67.8962 -67.5508 2.8497 0.0745 0.1034

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