GENERAL INFO

Title: 000079412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 5
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: -700.871309239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0044 5.3988 -0.9951 6.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5078 -72.7085 -73.9636 7.3395 8.7654 4.9509

JOB |

Energies

Energy Value Units
SCF Done: -700.871302232 Eh
Zero-point correction 0.137780 Eh
Thermal correction to Energy 0.150351 Eh
Thermal correction to Enthalpy 0.151295 Eh
Thermal correction to Gibbs Free Energy 0.095526 Eh
Sum of electronic and zero-point Energies -700.733522 Eh
Sum of electronic and thermal Energies -700.720951 Eh
Sum of electronic and thermal Enthalpies -700.720007 Eh
Sum of electronic and thermal Free Energies -700.775776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8967 5.2289 1.8528 6.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2462 -70.5679 -75.3653 -9.1944 7.1303 -4.5519

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