GENERAL INFO

Title: 000167484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103396
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: -551.875918155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2047 -2.4543 0.0010 4.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2305 -67.1697 -66.6200 2.6888 0.0024 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -551.875911156 Eh
Zero-point correction 0.153208 Eh
Thermal correction to Energy 0.163816 Eh
Thermal correction to Enthalpy 0.164760 Eh
Thermal correction to Gibbs Free Energy 0.116859 Eh
Sum of electronic and zero-point Energies -551.722703 Eh
Sum of electronic and thermal Energies -551.712095 Eh
Sum of electronic and thermal Enthalpies -551.711151 Eh
Sum of electronic and thermal Free Energies -551.759052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1508 2.5231 0.0003 4.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5773 -67.2424 -66.6199 1.6915 -0.0014 -0.0003

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