GENERAL INFO

Title: 000162458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3
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: -628.024385726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4470 1.0531 -0.1375 4.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8387 -67.2713 -77.5547 -6.3750 -0.3322 0.2236

JOB |

Energies

Energy Value Units
SCF Done: -628.024375123 Eh
Zero-point correction 0.166435 Eh
Thermal correction to Energy 0.178278 Eh
Thermal correction to Enthalpy 0.179222 Eh
Thermal correction to Gibbs Free Energy 0.127939 Eh
Sum of electronic and zero-point Energies -627.857940 Eh
Sum of electronic and thermal Energies -627.846098 Eh
Sum of electronic and thermal Enthalpies -627.845153 Eh
Sum of electronic and thermal Free Energies -627.896437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4215 1.1636 0.0004 4.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1385 -67.4328 -77.5739 6.3622 -0.0585 -0.0011

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