GENERAL INFO

Title: 000072929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45247
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: -455.686120498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5606 -5.3499 0.0107 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9158 -56.5440 -61.0715 -9.7533 0.0189 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -455.686107514 Eh
Zero-point correction 0.139550 Eh
Thermal correction to Energy 0.147160 Eh
Thermal correction to Enthalpy 0.148104 Eh
Thermal correction to Gibbs Free Energy 0.106792 Eh
Sum of electronic and zero-point Energies -455.546558 Eh
Sum of electronic and thermal Energies -455.538947 Eh
Sum of electronic and thermal Enthalpies -455.538003 Eh
Sum of electronic and thermal Free Energies -455.579315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4218 -5.3884 0.0099 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1133 -57.2723 -61.0714 -8.9704 0.0195 0.0123

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