GENERAL INFO

Title: 000273383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO5
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: -624.771049275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6095 1.9914 -3.0107 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6944 -64.9662 -70.1248 0.8131 4.3145 -1.6579

JOB |

Energies

Energy Value Units
SCF Done: -624.771049442 Eh
Zero-point correction 0.123330 Eh
Thermal correction to Energy 0.136271 Eh
Thermal correction to Enthalpy 0.137216 Eh
Thermal correction to Gibbs Free Energy 0.081774 Eh
Sum of electronic and zero-point Energies -624.647720 Eh
Sum of electronic and thermal Energies -624.634778 Eh
Sum of electronic and thermal Enthalpies -624.633834 Eh
Sum of electronic and thermal Free Energies -624.689276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6440 -1.8006 -3.1216 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4085 -65.3443 -70.2629 -2.1890 -2.1300 1.9197

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