GENERAL INFO

Title: 000007817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.494739787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0008 0.9876 0.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3953 -33.8157 -45.5637 -0.7474 -0.0084 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -415.494739924 Eh
Zero-point correction 0.107281 Eh
Thermal correction to Energy 0.114447 Eh
Thermal correction to Enthalpy 0.115391 Eh
Thermal correction to Gibbs Free Energy 0.075177 Eh
Sum of electronic and zero-point Energies -415.387459 Eh
Sum of electronic and thermal Energies -415.380293 Eh
Sum of electronic and thermal Enthalpies -415.379349 Eh
Sum of electronic and thermal Free Energies -415.419563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0008 0.9876 0.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3801 -33.8309 -45.7306 -1.0699 -0.0083 -0.0007

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