GENERAL INFO

Title: 000253819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO4
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: -628.244454681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2719 0.7770 0.9350 3.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2033 -71.8208 -71.8020 -0.9479 0.2078 -2.9890

JOB |

Energies

Energy Value Units
SCF Done: -628.244488674 Eh
Zero-point correction 0.179773 Eh
Thermal correction to Energy 0.193284 Eh
Thermal correction to Enthalpy 0.194228 Eh
Thermal correction to Gibbs Free Energy 0.138246 Eh
Sum of electronic and zero-point Energies -628.064716 Eh
Sum of electronic and thermal Energies -628.051205 Eh
Sum of electronic and thermal Enthalpies -628.050261 Eh
Sum of electronic and thermal Free Energies -628.106243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1953 -1.3896 0.2070 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7361 -74.5423 -68.8724 -1.9292 -0.9090 0.6686

Report data Creative Commons License
This HTML file Creative Commons License