GENERAL INFO

Title: 000021863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -625.841340593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 -2.2575 -0.5874 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1894 -76.6332 -70.5633 -0.1466 1.2169 -1.9529

JOB |

Energies

Energy Value Units
SCF Done: -625.841343502 Eh
Zero-point correction 0.136052 Eh
Thermal correction to Energy 0.147154 Eh
Thermal correction to Enthalpy 0.148098 Eh
Thermal correction to Gibbs Free Energy 0.097092 Eh
Sum of electronic and zero-point Energies -625.705292 Eh
Sum of electronic and thermal Energies -625.694190 Eh
Sum of electronic and thermal Enthalpies -625.693245 Eh
Sum of electronic and thermal Free Energies -625.744251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1260 -2.3293 0.0046 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3039 -77.1641 -70.0513 2.4624 0.0019 0.0127

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