GENERAL INFO

Title: 000251802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O4
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: -890.996070634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1181 -1.9583 0.0028 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3378 -108.6382 -105.1163 2.2504 0.0148 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -890.996074578 Eh
Zero-point correction 0.234598 Eh
Thermal correction to Energy 0.252611 Eh
Thermal correction to Enthalpy 0.253555 Eh
Thermal correction to Gibbs Free Energy 0.186216 Eh
Sum of electronic and zero-point Energies -890.761476 Eh
Sum of electronic and thermal Energies -890.743464 Eh
Sum of electronic and thermal Enthalpies -890.742520 Eh
Sum of electronic and thermal Free Energies -890.809859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0923 1.9597 -0.0028 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2777 -109.0103 -105.1164 -2.0640 -0.0151 0.0160

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