GENERAL INFO

Title: 000237946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O
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: -378.386328801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0812 3.7981 0.0005 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5411 -40.8122 -50.9654 9.4172 0.0091 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -378.386335906 Eh
Zero-point correction 0.107264 Eh
Thermal correction to Energy 0.113417 Eh
Thermal correction to Enthalpy 0.114361 Eh
Thermal correction to Gibbs Free Energy 0.077096 Eh
Sum of electronic and zero-point Energies -378.279072 Eh
Sum of electronic and thermal Energies -378.272919 Eh
Sum of electronic and thermal Enthalpies -378.271975 Eh
Sum of electronic and thermal Free Energies -378.309240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0678 3.7984 -0.0013 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8102 -41.8589 -50.9655 -9.1615 0.0128 -0.0185

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