GENERAL INFO

Title: 000007825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 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: -437.442306413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2511 1.8807 -2.3376 3.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7257 -53.6616 -53.1336 -17.6890 2.6127 0.3161

JOB |

Energies

Energy Value Units
SCF Done: -437.442322573 Eh
Zero-point correction 0.119235 Eh
Thermal correction to Energy 0.128858 Eh
Thermal correction to Enthalpy 0.129802 Eh
Thermal correction to Gibbs Free Energy 0.082888 Eh
Sum of electronic and zero-point Energies -437.323087 Eh
Sum of electronic and thermal Energies -437.313464 Eh
Sum of electronic and thermal Enthalpies -437.312520 Eh
Sum of electronic and thermal Free Energies -437.359434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1523 -1.8385 2.4204 3.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1791 -55.4408 -53.2785 17.6392 -3.4389 0.7614

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