GENERAL INFO

Title: 000001050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -589.905703432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 -3.3848 0.1194 4.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7770 -84.8332 -67.5161 9.5493 -3.1925 3.2018

JOB |

Energies

Energy Value Units
SCF Done: -589.905723292 Eh
Zero-point correction 0.157689 Eh
Thermal correction to Energy 0.169678 Eh
Thermal correction to Enthalpy 0.170622 Eh
Thermal correction to Gibbs Free Energy 0.119442 Eh
Sum of electronic and zero-point Energies -589.748034 Eh
Sum of electronic and thermal Energies -589.736045 Eh
Sum of electronic and thermal Enthalpies -589.735101 Eh
Sum of electronic and thermal Free Energies -589.786281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3749 -3.2793 0.3138 4.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6060 -84.2355 -66.9947 -10.6736 -1.9703 -0.6768

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