GENERAL INFO

Title: 000027536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -704.289613939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4485 0.8318 3.6215 5.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9646 -91.4910 -90.2784 1.9264 2.0220 -1.8435

JOB |

Energies

Energy Value Units
SCF Done: -704.289602988 Eh
Zero-point correction 0.187833 Eh
Thermal correction to Energy 0.203064 Eh
Thermal correction to Enthalpy 0.204008 Eh
Thermal correction to Gibbs Free Energy 0.143530 Eh
Sum of electronic and zero-point Energies -704.101770 Eh
Sum of electronic and thermal Energies -704.086539 Eh
Sum of electronic and thermal Enthalpies -704.085595 Eh
Sum of electronic and thermal Free Energies -704.146073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2466 2.7389 -2.7659 5.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2030 -90.3518 -87.0290 5.1060 2.2680 -0.6744

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