GENERAL INFO

Title: 000267369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3
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: -645.255449684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8585 -1.2327 0.6070 6.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1040 -78.6745 -78.4557 6.1270 -7.1516 0.6513

JOB |

Energies

Energy Value Units
SCF Done: -645.255392388 Eh
Zero-point correction 0.179650 Eh
Thermal correction to Energy 0.190732 Eh
Thermal correction to Enthalpy 0.191677 Eh
Thermal correction to Gibbs Free Energy 0.141773 Eh
Sum of electronic and zero-point Energies -645.075743 Eh
Sum of electronic and thermal Energies -645.064660 Eh
Sum of electronic and thermal Enthalpies -645.063716 Eh
Sum of electronic and thermal Free Energies -645.113619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7400 -1.3454 1.2046 6.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1849 -78.3015 -77.4958 5.1418 -6.6475 0.1173

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