GENERAL INFO

Title: 000224393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4
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: -704.236672891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5819 1.5095 -0.3463 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6478 -87.2452 -90.4532 -0.4412 2.5056 3.2225

JOB |

Energies

Energy Value Units
SCF Done: -704.236674978 Eh
Zero-point correction 0.191785 Eh
Thermal correction to Energy 0.205034 Eh
Thermal correction to Enthalpy 0.205978 Eh
Thermal correction to Gibbs Free Energy 0.151438 Eh
Sum of electronic and zero-point Energies -704.044890 Eh
Sum of electronic and thermal Energies -704.031641 Eh
Sum of electronic and thermal Enthalpies -704.030697 Eh
Sum of electronic and thermal Free Energies -704.085237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7057 -0.6499 1.1486 3.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3254 -85.9708 -91.4712 -1.4455 -3.3250 -1.9529

Report data Creative Commons License
This HTML file Creative Commons License