GENERAL INFO

Title: 000000028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -587.794882316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1137 1.9813 -0.0004 3.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2505 -65.7733 -66.1858 10.8956 0.0027 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -587.794884249 Eh
Zero-point correction 0.129120 Eh
Thermal correction to Energy 0.140378 Eh
Thermal correction to Enthalpy 0.141322 Eh
Thermal correction to Gibbs Free Energy 0.091073 Eh
Sum of electronic and zero-point Energies -587.665764 Eh
Sum of electronic and thermal Energies -587.654506 Eh
Sum of electronic and thermal Enthalpies -587.653562 Eh
Sum of electronic and thermal Free Energies -587.703811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1391 1.9409 -0.0004 3.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1003 -66.1502 -66.1859 10.5724 0.0030 -0.0052

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