GENERAL INFO

Title: 000192878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114390
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: -628.240387881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9936 -2.9742 6.1371 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8794 -75.7936 -70.1638 -1.2591 0.9385 1.5023

JOB |

Energies

Energy Value Units
SCF Done: -628.240368544 Eh
Zero-point correction 0.177781 Eh
Thermal correction to Energy 0.190702 Eh
Thermal correction to Enthalpy 0.191647 Eh
Thermal correction to Gibbs Free Energy 0.136276 Eh
Sum of electronic and zero-point Energies -628.062587 Eh
Sum of electronic and thermal Energies -628.049666 Eh
Sum of electronic and thermal Enthalpies -628.048722 Eh
Sum of electronic and thermal Free Energies -628.104092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2190 3.1373 5.9765 7.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8818 -75.8259 -70.7551 -1.3011 -0.7195 -1.4569

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