GENERAL INFO

Title: 000161625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 4
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: -703.133865351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8749 -3.7316 -1.0025 4.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4702 -76.1358 -83.3464 10.6812 2.5881 1.1078

JOB |

Energies

Energy Value Units
SCF Done: -703.133886874 Eh
Zero-point correction 0.168799 Eh
Thermal correction to Energy 0.182156 Eh
Thermal correction to Enthalpy 0.183100 Eh
Thermal correction to Gibbs Free Energy 0.125998 Eh
Sum of electronic and zero-point Energies -702.965088 Eh
Sum of electronic and thermal Energies -702.951731 Eh
Sum of electronic and thermal Enthalpies -702.950787 Eh
Sum of electronic and thermal Free Energies -703.007889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7164 -3.9772 0.0123 4.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8072 -77.1866 -83.4421 -10.3433 0.1914 -0.0194

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