GENERAL INFO

Title: 000093906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -455.606420612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1265 -0.5327 0.0001 3.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8282 -51.1818 -61.1044 6.7747 0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -455.606420101 Eh
Zero-point correction 0.138598 Eh
Thermal correction to Energy 0.147913 Eh
Thermal correction to Enthalpy 0.148857 Eh
Thermal correction to Gibbs Free Energy 0.103494 Eh
Sum of electronic and zero-point Energies -455.467822 Eh
Sum of electronic and thermal Energies -455.458507 Eh
Sum of electronic and thermal Enthalpies -455.457563 Eh
Sum of electronic and thermal Free Energies -455.502927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1181 -0.5798 0.0001 3.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7196 -51.3836 -61.1044 6.9776 0.0001 -0.0006

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