GENERAL INFO

Title: 000229617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO4
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: -626.997731971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3485 -0.2266 -1.0423 6.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3618 -71.1412 -67.0048 -9.6154 -3.9830 1.2093

JOB |

Energies

Energy Value Units
SCF Done: -626.997749002 Eh
Zero-point correction 0.156110 Eh
Thermal correction to Energy 0.168829 Eh
Thermal correction to Enthalpy 0.169773 Eh
Thermal correction to Gibbs Free Energy 0.115995 Eh
Sum of electronic and zero-point Energies -626.841639 Eh
Sum of electronic and thermal Energies -626.828920 Eh
Sum of electronic and thermal Enthalpies -626.827976 Eh
Sum of electronic and thermal Free Energies -626.881754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3429 -0.5710 -0.9394 6.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7746 -69.9723 -68.4305 -9.8283 0.3004 2.1664

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