GENERAL INFO

Title: 000010683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6455
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: -551.887799280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0440 -1.9499 -0.0164 1.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6660 -79.3068 -62.0197 -4.1960 0.9560 5.4607

JOB |

Energies

Energy Value Units
SCF Done: -551.887847827 Eh
Zero-point correction 0.153237 Eh
Thermal correction to Energy 0.164232 Eh
Thermal correction to Enthalpy 0.165176 Eh
Thermal correction to Gibbs Free Energy 0.115579 Eh
Sum of electronic and zero-point Energies -551.734611 Eh
Sum of electronic and thermal Energies -551.723616 Eh
Sum of electronic and thermal Enthalpies -551.722672 Eh
Sum of electronic and thermal Free Energies -551.772269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 -1.9369 0.1839 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1159 -80.7920 -61.1978 2.1018 0.3928 -3.7724

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