GENERAL INFO

Title: 000237830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO5
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: -778.291751040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 7.3990 3.2205 8.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8354 -94.3216 -87.0685 0.0103 -0.0143 -4.1334

JOB |

Energies

Energy Value Units
SCF Done: -778.291754563 Eh
Zero-point correction 0.173001 Eh
Thermal correction to Energy 0.187337 Eh
Thermal correction to Enthalpy 0.188282 Eh
Thermal correction to Gibbs Free Energy 0.129711 Eh
Sum of electronic and zero-point Energies -778.118753 Eh
Sum of electronic and thermal Energies -778.104417 Eh
Sum of electronic and thermal Enthalpies -778.103473 Eh
Sum of electronic and thermal Free Energies -778.162043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -7.9672 -1.2789 8.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8341 -96.9322 -85.6089 -0.0111 0.0145 -2.2165

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