GENERAL INFO

Title: 000076601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -550.730013650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 3.3145 -0.9962 3.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2759 -62.0377 -65.7499 16.2735 -5.9740 -3.6690

JOB |

Energies

Energy Value Units
SCF Done: -550.730012191 Eh
Zero-point correction 0.132613 Eh
Thermal correction to Energy 0.142052 Eh
Thermal correction to Enthalpy 0.142996 Eh
Thermal correction to Gibbs Free Energy 0.098137 Eh
Sum of electronic and zero-point Energies -550.597399 Eh
Sum of electronic and thermal Energies -550.587961 Eh
Sum of electronic and thermal Enthalpies -550.587016 Eh
Sum of electronic and thermal Free Energies -550.631875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3505 -3.4538 0.0291 3.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9522 -58.6170 -67.5600 -17.3145 0.0754 -0.0264

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