GENERAL INFO

Title: 000053726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 3
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: -608.287844449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0709 -3.3033 2.3197 4.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2509 -78.8373 -83.7822 -9.9325 -4.8838 4.8081

JOB |

Energies

Energy Value Units
SCF Done: -608.287833716 Eh
Zero-point correction 0.187417 Eh
Thermal correction to Energy 0.201579 Eh
Thermal correction to Enthalpy 0.202523 Eh
Thermal correction to Gibbs Free Energy 0.144082 Eh
Sum of electronic and zero-point Energies -608.100417 Eh
Sum of electronic and thermal Energies -608.086255 Eh
Sum of electronic and thermal Enthalpies -608.085311 Eh
Sum of electronic and thermal Free Energies -608.143752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0983 -4.0356 -0.0147 4.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6007 -82.8336 -76.3605 -6.0179 -10.8428 2.4991

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