GENERAL INFO

Title: 000150199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -685.674523182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7629 0.5375 -0.1735 2.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9085 -88.6108 -83.5886 4.5373 -4.5541 -8.1830

JOB |

Energies

Energy Value Units
SCF Done: -685.674433241 Eh
Zero-point correction 0.229574 Eh
Thermal correction to Energy 0.242777 Eh
Thermal correction to Enthalpy 0.243722 Eh
Thermal correction to Gibbs Free Energy 0.187337 Eh
Sum of electronic and zero-point Energies -685.444859 Eh
Sum of electronic and thermal Energies -685.431656 Eh
Sum of electronic and thermal Enthalpies -685.430712 Eh
Sum of electronic and thermal Free Energies -685.487096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7994 0.0075 -0.3442 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9462 -94.7466 -78.0412 -0.2605 -6.5373 0.1964

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