GENERAL INFO

Title: 000076665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 1
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: -418.812464979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9739 1.1689 -0.0002 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6722 -50.8713 -53.0499 5.3911 0.0010 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -418.812450018 Eh
Zero-point correction 0.155067 Eh
Thermal correction to Energy 0.164693 Eh
Thermal correction to Enthalpy 0.165638 Eh
Thermal correction to Gibbs Free Energy 0.121133 Eh
Sum of electronic and zero-point Energies -418.657383 Eh
Sum of electronic and thermal Energies -418.647757 Eh
Sum of electronic and thermal Enthalpies -418.646812 Eh
Sum of electronic and thermal Free Energies -418.691317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0322 -1.0082 0.0002 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2866 -51.6223 -53.0499 -5.6840 -0.0009 0.0003

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