GENERAL INFO

Title: 000150289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -531.146913214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6191 -3.1507 0.0951 9.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0241 -48.4889 -64.2049 3.0870 -0.6146 -0.8613

JOB |

Energies

Energy Value Units
SCF Done: -531.146911851 Eh
Zero-point correction 0.156447 Eh
Thermal correction to Energy 0.167144 Eh
Thermal correction to Enthalpy 0.168088 Eh
Thermal correction to Gibbs Free Energy 0.118118 Eh
Sum of electronic and zero-point Energies -530.990465 Eh
Sum of electronic and thermal Energies -530.979768 Eh
Sum of electronic and thermal Enthalpies -530.978824 Eh
Sum of electronic and thermal Free Energies -531.028794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7050 -2.8754 0.0809 9.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2621 -49.2372 -64.2546 3.2609 0.2026 0.0734

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