GENERAL INFO

Title: 000250714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3
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: -606.001466474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9776 0.0132 -0.1120 0.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8853 -78.2067 -66.9082 2.0817 -4.1688 -0.2708

JOB |

Energies

Energy Value Units
SCF Done: -606.001457311 Eh
Zero-point correction 0.148530 Eh
Thermal correction to Energy 0.159764 Eh
Thermal correction to Enthalpy 0.160708 Eh
Thermal correction to Gibbs Free Energy 0.109803 Eh
Sum of electronic and zero-point Energies -605.852928 Eh
Sum of electronic and thermal Energies -605.841693 Eh
Sum of electronic and thermal Enthalpies -605.840749 Eh
Sum of electronic and thermal Free Energies -605.891654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9778 -0.0001 -0.1111 0.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9740 -78.1759 -66.8942 1.9064 -4.2429 0.1623

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