GENERAL INFO

Title: 000000185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 5
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: -703.421363970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2789 2.3864 -3.0471 3.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6417 -71.0774 -84.9367 -0.1469 0.0123 12.1256

JOB |

Energies

Energy Value Units
SCF Done: -703.421343409 Eh
Zero-point correction 0.183389 Eh
Thermal correction to Energy 0.197957 Eh
Thermal correction to Enthalpy 0.198901 Eh
Thermal correction to Gibbs Free Energy 0.138673 Eh
Sum of electronic and zero-point Energies -703.237955 Eh
Sum of electronic and thermal Energies -703.223386 Eh
Sum of electronic and thermal Enthalpies -703.222442 Eh
Sum of electronic and thermal Free Energies -703.282670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 2.2472 3.1549 3.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6207 -70.0811 -86.1063 0.7086 0.0899 -11.5247

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