GENERAL INFO

Title: 000001226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1028
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: -628.244874183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3639 1.1758 0.8536 1.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2994 -73.6748 -75.6132 2.8357 -5.0504 1.6099

JOB |

Energies

Energy Value Units
SCF Done: -628.244858239 Eh
Zero-point correction 0.182338 Eh
Thermal correction to Energy 0.193943 Eh
Thermal correction to Enthalpy 0.194887 Eh
Thermal correction to Gibbs Free Energy 0.143940 Eh
Sum of electronic and zero-point Energies -628.062521 Eh
Sum of electronic and thermal Energies -628.050915 Eh
Sum of electronic and thermal Enthalpies -628.049971 Eh
Sum of electronic and thermal Free Energies -628.100919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 -1.3206 -0.6857 1.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1301 -72.2684 -76.0004 -4.1670 5.3778 0.6468

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