GENERAL INFO

Title: 000150327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100023
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: -608.263381434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0370 -1.0417 -2.7199 2.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3928 -80.4596 -70.3404 0.7219 4.4446 -8.4791

JOB |

Energies

Energy Value Units
SCF Done: -608.263376064 Eh
Zero-point correction 0.188725 Eh
Thermal correction to Energy 0.202326 Eh
Thermal correction to Enthalpy 0.203271 Eh
Thermal correction to Gibbs Free Energy 0.146978 Eh
Sum of electronic and zero-point Energies -608.074651 Eh
Sum of electronic and thermal Energies -608.061050 Eh
Sum of electronic and thermal Enthalpies -608.060106 Eh
Sum of electronic and thermal Free Energies -608.116399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1027 -1.0168 2.7275 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8651 -80.1840 -70.6032 -1.2494 5.0302 8.4459

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