GENERAL INFO

Title: 000277967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3
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: -514.951734890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5084 -1.6924 -0.1267 3.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2482 -65.2530 -58.3526 4.2517 0.2987 0.1176

JOB |

Energies

Energy Value Units
SCF Done: -514.951690007 Eh
Zero-point correction 0.172706 Eh
Thermal correction to Energy 0.182140 Eh
Thermal correction to Enthalpy 0.183084 Eh
Thermal correction to Gibbs Free Energy 0.137897 Eh
Sum of electronic and zero-point Energies -514.778984 Eh
Sum of electronic and thermal Energies -514.769550 Eh
Sum of electronic and thermal Enthalpies -514.768606 Eh
Sum of electronic and thermal Free Energies -514.813793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6073 -1.4194 0.4012 3.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2100 -65.3224 -58.5540 -4.3667 1.1411 1.1971

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