GENERAL INFO

Title: 000277941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO6
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: -852.308934105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1976 -1.1451 1.2327 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4007 -87.4208 -96.3663 6.9155 8.7182 -1.4029

JOB |

Energies

Energy Value Units
SCF Done: -852.308929712 Eh
Zero-point correction 0.156394 Eh
Thermal correction to Energy 0.169617 Eh
Thermal correction to Enthalpy 0.170561 Eh
Thermal correction to Gibbs Free Energy 0.116706 Eh
Sum of electronic and zero-point Energies -852.152536 Eh
Sum of electronic and thermal Energies -852.139313 Eh
Sum of electronic and thermal Enthalpies -852.138369 Eh
Sum of electronic and thermal Free Energies -852.192223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 -1.0714 -1.3100 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6317 -87.2361 -97.3271 -7.5207 6.7800 2.3283

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