GENERAL INFO

Title: 000012193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.738027008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 0.9490 0.0017 1.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0116 -36.9519 -44.4353 -1.4914 0.0103 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -415.738027669 Eh
Zero-point correction 0.113109 Eh
Thermal correction to Energy 0.122289 Eh
Thermal correction to Enthalpy 0.123233 Eh
Thermal correction to Gibbs Free Energy 0.078487 Eh
Sum of electronic and zero-point Energies -415.624919 Eh
Sum of electronic and thermal Energies -415.615739 Eh
Sum of electronic and thermal Enthalpies -415.614795 Eh
Sum of electronic and thermal Free Energies -415.659541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5150 0.9321 0.0009 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5739 -37.0550 -44.4353 0.6975 -0.0033 0.0044

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