GENERAL INFO

Title: 000102666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 5
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: -702.202731954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4502 -2.4686 -3.3461 7.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1115 -86.3442 -74.2158 -5.2493 3.8429 -1.1754

JOB |

Energies

Energy Value Units
SCF Done: -702.202729852 Eh
Zero-point correction 0.161907 Eh
Thermal correction to Energy 0.175181 Eh
Thermal correction to Enthalpy 0.176126 Eh
Thermal correction to Gibbs Free Energy 0.119425 Eh
Sum of electronic and zero-point Energies -702.040823 Eh
Sum of electronic and thermal Energies -702.027548 Eh
Sum of electronic and thermal Enthalpies -702.026604 Eh
Sum of electronic and thermal Free Energies -702.083304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4407 -2.6452 3.2271 7.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4892 -86.5025 -74.1869 4.6645 4.5227 0.6004

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