GENERAL INFO

Title: 000296354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3
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: -760.553039840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 4.8844 0.0237 4.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6198 -98.3049 -85.0145 -0.0166 3.0247 -0.0694

JOB |

Energies

Energy Value Units
SCF Done: -760.553041109 Eh
Zero-point correction 0.216521 Eh
Thermal correction to Energy 0.231448 Eh
Thermal correction to Enthalpy 0.232392 Eh
Thermal correction to Gibbs Free Energy 0.170210 Eh
Sum of electronic and zero-point Energies -760.336520 Eh
Sum of electronic and thermal Energies -760.321593 Eh
Sum of electronic and thermal Enthalpies -760.320649 Eh
Sum of electronic and thermal Free Energies -760.382831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0022 -4.8845 4.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7921 -84.8414 -99.1522 3.3558 0.0012 0.0028

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