GENERAL INFO

Title: 000154810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -494.005715902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9585 0.0017 1.4114 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2296 -48.6225 -62.6280 -0.0174 -5.7670 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -494.005718755 Eh
Zero-point correction 0.155212 Eh
Thermal correction to Energy 0.164203 Eh
Thermal correction to Enthalpy 0.165147 Eh
Thermal correction to Gibbs Free Energy 0.120598 Eh
Sum of electronic and zero-point Energies -493.850506 Eh
Sum of electronic and thermal Energies -493.841516 Eh
Sum of electronic and thermal Enthalpies -493.840572 Eh
Sum of electronic and thermal Free Energies -493.885121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9563 0.0036 -1.4859 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6019 -48.6225 -62.7744 0.0075 4.7739 0.0248

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