GENERAL INFO

Title: 000101476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -663.875918671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8208 -2.1757 0.0281 5.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4638 -66.9141 -76.7399 -3.4430 0.5024 2.3574

JOB |

Energies

Energy Value Units
SCF Done: -663.875946990 Eh
Zero-point correction 0.142083 Eh
Thermal correction to Energy 0.153139 Eh
Thermal correction to Enthalpy 0.154083 Eh
Thermal correction to Gibbs Free Energy 0.104155 Eh
Sum of electronic and zero-point Energies -663.733864 Eh
Sum of electronic and thermal Energies -663.722808 Eh
Sum of electronic and thermal Enthalpies -663.721864 Eh
Sum of electronic and thermal Free Energies -663.771792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1552 1.1814 -0.0070 5.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2078 -65.4867 -77.0674 0.9568 0.0104 0.0290

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