GENERAL INFO

Title: 000078112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53360
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: -532.063099691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9913 -4.2276 0.0004 4.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4046 -56.2249 -64.8918 1.0633 0.0029 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -532.063100030 Eh
Zero-point correction 0.166474 Eh
Thermal correction to Energy 0.177779 Eh
Thermal correction to Enthalpy 0.178724 Eh
Thermal correction to Gibbs Free Energy 0.129561 Eh
Sum of electronic and zero-point Energies -531.896626 Eh
Sum of electronic and thermal Energies -531.885321 Eh
Sum of electronic and thermal Enthalpies -531.884376 Eh
Sum of electronic and thermal Free Energies -531.933539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0690 -4.2085 -0.0007 4.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3907 -56.3468 -64.8919 1.3433 0.0022 -0.0042

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