GENERAL INFO

Title: 000001310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 4
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: -628.251314275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3690 -0.1807 -0.7093 2.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7930 -78.1178 -67.1469 -6.3006 -3.6013 0.8655

JOB |

Energies

Energy Value Units
SCF Done: -628.251353525 Eh
Zero-point correction 0.181521 Eh
Thermal correction to Energy 0.193774 Eh
Thermal correction to Enthalpy 0.194719 Eh
Thermal correction to Gibbs Free Energy 0.141086 Eh
Sum of electronic and zero-point Energies -628.069833 Eh
Sum of electronic and thermal Energies -628.057579 Eh
Sum of electronic and thermal Enthalpies -628.056635 Eh
Sum of electronic and thermal Free Energies -628.110268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3828 0.4252 0.5398 2.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0197 -78.5522 -67.1755 5.5663 3.1932 2.3777

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