GENERAL INFO

Title: 000088377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 5
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: -832.315385403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9905 5.7987 -0.5039 6.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4250 -95.0233 -96.6090 -14.0569 15.7210 4.1191

JOB |

Energies

Energy Value Units
SCF Done: -832.315393020 Eh
Zero-point correction 0.166741 Eh
Thermal correction to Energy 0.181990 Eh
Thermal correction to Enthalpy 0.182935 Eh
Thermal correction to Gibbs Free Energy 0.122146 Eh
Sum of electronic and zero-point Energies -832.148653 Eh
Sum of electronic and thermal Energies -832.133403 Eh
Sum of electronic and thermal Enthalpies -832.132458 Eh
Sum of electronic and thermal Free Energies -832.193247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9797 -5.7936 -0.5983 6.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0888 -97.5829 -95.3096 16.9440 -12.8952 3.4896

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