GENERAL INFO

Title: 000041990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27041
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: -608.342950163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0059 -1.1807 1.5272 4.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0672 -85.5577 -69.5999 -5.8661 -7.2618 -0.8096

JOB |

Energies

Energy Value Units
SCF Done: -608.342946721 Eh
Zero-point correction 0.191585 Eh
Thermal correction to Energy 0.204660 Eh
Thermal correction to Enthalpy 0.205604 Eh
Thermal correction to Gibbs Free Energy 0.151880 Eh
Sum of electronic and zero-point Energies -608.151362 Eh
Sum of electronic and thermal Energies -608.138286 Eh
Sum of electronic and thermal Enthalpies -608.137342 Eh
Sum of electronic and thermal Free Energies -608.191066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9989 0.9708 -1.6856 4.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2643 -85.6216 -69.8960 6.5024 6.8205 0.9241

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