GENERAL INFO

Title: 000246987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O2
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: -493.929867971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5706 4.2436 1.7368 5.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6970 -62.1149 -64.1940 -9.2891 -7.8892 -2.4428

JOB |

Energies

Energy Value Units
SCF Done: -493.929869337 Eh
Zero-point correction 0.158302 Eh
Thermal correction to Energy 0.170102 Eh
Thermal correction to Enthalpy 0.171046 Eh
Thermal correction to Gibbs Free Energy 0.118887 Eh
Sum of electronic and zero-point Energies -493.771567 Eh
Sum of electronic and thermal Energies -493.759767 Eh
Sum of electronic and thermal Enthalpies -493.758823 Eh
Sum of electronic and thermal Free Energies -493.810982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7649 -4.1320 -1.5897 5.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1629 -63.6452 -61.9089 -13.8172 -0.7101 -0.8125

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