GENERAL INFO

Title: 000136455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -551.852668688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3781 -2.3795 -1.5623 3.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8469 -70.0884 -67.3304 12.1271 -2.1853 4.3466

JOB |

Energies

Energy Value Units
SCF Done: -551.852675448 Eh
Zero-point correction 0.149569 Eh
Thermal correction to Energy 0.162278 Eh
Thermal correction to Enthalpy 0.163223 Eh
Thermal correction to Gibbs Free Energy 0.108457 Eh
Sum of electronic and zero-point Energies -551.703107 Eh
Sum of electronic and thermal Energies -551.690397 Eh
Sum of electronic and thermal Enthalpies -551.689453 Eh
Sum of electronic and thermal Free Energies -551.744218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8055 2.1032 -2.4646 3.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1129 -76.3021 -66.6050 10.2782 -1.1303 -0.2121

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