GENERAL INFO

Title: 000084547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -495.323905275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0141 -3.1755 -1.7000 4.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2591 -56.9488 -63.7776 -6.9608 -2.7353 1.4983

JOB |

Energies

Energy Value Units
SCF Done: -495.323918247 Eh
Zero-point correction 0.182221 Eh
Thermal correction to Energy 0.192818 Eh
Thermal correction to Enthalpy 0.193763 Eh
Thermal correction to Gibbs Free Energy 0.144752 Eh
Sum of electronic and zero-point Energies -495.141697 Eh
Sum of electronic and thermal Energies -495.131100 Eh
Sum of electronic and thermal Enthalpies -495.130156 Eh
Sum of electronic and thermal Free Energies -495.179166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5002 4.9865 -0.3879 5.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8022 -52.2450 -64.0204 -9.9170 -2.6661 1.7471

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