GENERAL INFO

Title: 000146707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78480
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: -605.855394217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9964 -0.8459 -0.0003 2.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0588 -63.4951 -68.8620 12.4655 0.0023 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -605.855385539 Eh
Zero-point correction 0.146810 Eh
Thermal correction to Energy 0.157794 Eh
Thermal correction to Enthalpy 0.158738 Eh
Thermal correction to Gibbs Free Energy 0.109798 Eh
Sum of electronic and zero-point Energies -605.708576 Eh
Sum of electronic and thermal Energies -605.697592 Eh
Sum of electronic and thermal Enthalpies -605.696648 Eh
Sum of electronic and thermal Free Energies -605.745587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9537 0.9405 0.0003 2.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7725 -64.7118 -68.8621 -13.6787 -0.0023 -0.0006

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