GENERAL INFO

Title: 000290115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182840
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: -628.234147100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3752 1.5476 1.5549 2.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7755 -69.3300 -74.0879 5.0823 3.5024 -2.1016

JOB |

Energies

Energy Value Units
SCF Done: -628.234190633 Eh
Zero-point correction 0.180917 Eh
Thermal correction to Energy 0.193149 Eh
Thermal correction to Enthalpy 0.194094 Eh
Thermal correction to Gibbs Free Energy 0.141500 Eh
Sum of electronic and zero-point Energies -628.053274 Eh
Sum of electronic and thermal Energies -628.041041 Eh
Sum of electronic and thermal Enthalpies -628.040097 Eh
Sum of electronic and thermal Free Energies -628.092690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4249 -1.8473 -1.1228 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1248 -70.3536 -72.7339 -5.9654 -2.2917 -2.8341

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