GENERAL INFO

Title: 000154548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -741.403637122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3065 -1.7784 3.2163 3.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0186 -86.7694 -84.3155 -4.2104 9.7208 -1.7740

JOB |

Energies

Energy Value Units
SCF Done: -741.403626620 Eh
Zero-point correction 0.187224 Eh
Thermal correction to Energy 0.202181 Eh
Thermal correction to Enthalpy 0.203125 Eh
Thermal correction to Gibbs Free Energy 0.145173 Eh
Sum of electronic and zero-point Energies -741.216403 Eh
Sum of electronic and thermal Energies -741.201446 Eh
Sum of electronic and thermal Enthalpies -741.200502 Eh
Sum of electronic and thermal Free Energies -741.258453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2277 -0.9005 3.5913 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4959 -87.3576 -85.1204 -2.6924 9.9901 -1.0821

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