GENERAL INFO

Title: 000036579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -474.942067851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4974 -3.0115 -0.0953 9.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0476 -63.6560 -63.8750 -4.1242 0.3441 -1.3246

JOB |

Energies

Energy Value Units
SCF Done: -474.942065268 Eh
Zero-point correction 0.114481 Eh
Thermal correction to Energy 0.122946 Eh
Thermal correction to Enthalpy 0.123890 Eh
Thermal correction to Gibbs Free Energy 0.080458 Eh
Sum of electronic and zero-point Energies -474.827584 Eh
Sum of electronic and thermal Energies -474.819120 Eh
Sum of electronic and thermal Enthalpies -474.818176 Eh
Sum of electronic and thermal Free Energies -474.861607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1042 -3.0675 -0.4332 9.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5333 -63.6268 -64.0044 -4.0138 -0.3161 -1.4432

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