GENERAL INFO

Title: 000146688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78505
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: -627.967335924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2634 -2.3419 0.1544 2.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0763 -83.9612 -76.1354 4.5462 -2.1178 4.8407

JOB |

Energies

Energy Value Units
SCF Done: -627.967314613 Eh
Zero-point correction 0.164075 Eh
Thermal correction to Energy 0.176536 Eh
Thermal correction to Enthalpy 0.177480 Eh
Thermal correction to Gibbs Free Energy 0.123254 Eh
Sum of electronic and zero-point Energies -627.803240 Eh
Sum of electronic and thermal Energies -627.790779 Eh
Sum of electronic and thermal Enthalpies -627.789835 Eh
Sum of electronic and thermal Free Energies -627.844061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2394 -2.3116 0.4200 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0562 -82.7896 -77.3437 4.2436 -2.6097 5.6500

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