GENERAL INFO

Title: 000085300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -605.901498188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0333 -1.4727 -0.0029 6.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9703 -59.8794 -71.9691 13.3522 0.0082 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -605.901496743 Eh
Zero-point correction 0.148444 Eh
Thermal correction to Energy 0.159273 Eh
Thermal correction to Enthalpy 0.160217 Eh
Thermal correction to Gibbs Free Energy 0.111883 Eh
Sum of electronic and zero-point Energies -605.753053 Eh
Sum of electronic and thermal Energies -605.742224 Eh
Sum of electronic and thermal Enthalpies -605.741280 Eh
Sum of electronic and thermal Free Energies -605.789614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9970 1.6148 0.0029 6.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4628 -60.5032 -71.9692 -13.6826 -0.0075 -0.0004

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