GENERAL INFO

Title: 000288030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184463
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: -742.436658260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8564 -2.0160 -0.4685 2.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1832 -83.6023 -85.2120 -8.1328 -1.6994 -7.1758

JOB |

Energies

Energy Value Units
SCF Done: -742.436651309 Eh
Zero-point correction 0.198235 Eh
Thermal correction to Energy 0.212436 Eh
Thermal correction to Enthalpy 0.213380 Eh
Thermal correction to Gibbs Free Energy 0.155520 Eh
Sum of electronic and zero-point Energies -742.238416 Eh
Sum of electronic and thermal Energies -742.224215 Eh
Sum of electronic and thermal Enthalpies -742.223271 Eh
Sum of electronic and thermal Free Energies -742.281132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3178 1.0666 -1.4641 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8553 -79.4705 -93.3540 -4.1278 3.2677 2.9183

Report data Creative Commons License
This HTML file Creative Commons License