GENERAL INFO

Title: 000266796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4
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: -703.034541709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9387 0.2069 0.8511 5.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5308 -80.6206 -78.5897 6.7718 10.2794 0.6880

JOB |

Energies

Energy Value Units
SCF Done: -703.034491598 Eh
Zero-point correction 0.170595 Eh
Thermal correction to Energy 0.181690 Eh
Thermal correction to Enthalpy 0.182634 Eh
Thermal correction to Gibbs Free Energy 0.131876 Eh
Sum of electronic and zero-point Energies -702.863897 Eh
Sum of electronic and thermal Energies -702.852802 Eh
Sum of electronic and thermal Enthalpies -702.851857 Eh
Sum of electronic and thermal Free Energies -702.902616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8706 -0.0120 1.2006 5.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9003 -80.6767 -76.8131 0.1104 -10.4995 -0.0788

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