GENERAL INFO

Title: 000130552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -456.879855568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3623 -1.5910 0.0368 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3592 -58.2595 -59.9458 5.0882 0.0990 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -456.879856160 Eh
Zero-point correction 0.159329 Eh
Thermal correction to Energy 0.170163 Eh
Thermal correction to Enthalpy 0.171107 Eh
Thermal correction to Gibbs Free Energy 0.122652 Eh
Sum of electronic and zero-point Energies -456.720528 Eh
Sum of electronic and thermal Energies -456.709693 Eh
Sum of electronic and thermal Enthalpies -456.708749 Eh
Sum of electronic and thermal Free Energies -456.757204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3968 -1.5387 0.0347 2.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3192 -58.5099 -59.9454 4.9392 0.0986 -0.0117

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