GENERAL INFO

Title: 000231638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O
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: -455.682109738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6764 6.5006 -0.1280 8.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6097 -53.5339 -58.0703 9.2618 -0.2065 0.3293

JOB |

Energies

Energy Value Units
SCF Done: -455.682110020 Eh
Zero-point correction 0.142266 Eh
Thermal correction to Energy 0.149601 Eh
Thermal correction to Enthalpy 0.150545 Eh
Thermal correction to Gibbs Free Energy 0.110046 Eh
Sum of electronic and zero-point Energies -455.539845 Eh
Sum of electronic and thermal Energies -455.532509 Eh
Sum of electronic and thermal Enthalpies -455.531565 Eh
Sum of electronic and thermal Free Energies -455.572064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4969 -6.6542 0.0014 8.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9086 -54.1970 -58.0646 -10.1081 -0.0007 0.0000

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