GENERAL INFO

Title: 000037198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23308
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: -532.022703141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6065 -4.6960 0.0106 4.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3371 -66.9200 -65.1620 -11.4111 0.0356 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -532.022706998 Eh
Zero-point correction 0.163485 Eh
Thermal correction to Energy 0.174103 Eh
Thermal correction to Enthalpy 0.175047 Eh
Thermal correction to Gibbs Free Energy 0.126054 Eh
Sum of electronic and zero-point Energies -531.859222 Eh
Sum of electronic and thermal Energies -531.848604 Eh
Sum of electronic and thermal Enthalpies -531.847660 Eh
Sum of electronic and thermal Free Energies -531.896653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4556 -4.7448 0.0106 4.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6101 -67.8235 -65.1620 -10.8621 0.0349 0.0029

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