GENERAL INFO

Title: 000266575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.321626290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2636 -4.2145 -1.4903 6.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7438 -84.8526 -88.3367 -4.1318 0.4629 0.2115

JOB |

Energies

Energy Value Units
SCF Done: -742.321595098 Eh
Zero-point correction 0.195114 Eh
Thermal correction to Energy 0.210491 Eh
Thermal correction to Enthalpy 0.211435 Eh
Thermal correction to Gibbs Free Energy 0.150300 Eh
Sum of electronic and zero-point Energies -742.126481 Eh
Sum of electronic and thermal Energies -742.111104 Eh
Sum of electronic and thermal Enthalpies -742.110160 Eh
Sum of electronic and thermal Free Energies -742.171295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6837 4.0083 0.4037 6.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2520 -83.6229 -88.5684 3.1834 -1.2518 -0.0348

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