GENERAL INFO

Title: 000134373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 2
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: -531.957021248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8460 2.4299 -1.0287 4.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9301 -63.8175 -66.4196 -10.5649 -0.7632 0.7664

JOB |

Energies

Energy Value Units
SCF Done: -531.957028334 Eh
Zero-point correction 0.166712 Eh
Thermal correction to Energy 0.176194 Eh
Thermal correction to Enthalpy 0.177138 Eh
Thermal correction to Gibbs Free Energy 0.132114 Eh
Sum of electronic and zero-point Energies -531.790316 Eh
Sum of electronic and thermal Energies -531.780835 Eh
Sum of electronic and thermal Enthalpies -531.779891 Eh
Sum of electronic and thermal Free Energies -531.824914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8839 -2.3910 0.9757 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8004 -63.5537 -66.4684 10.7270 0.6408 0.7328

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