GENERAL INFO

Title: 000265520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH3NO2
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: -244.767983456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8378 3.1168 0.8670 3.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6690 -18.0184 -24.1884 -1.3515 -0.4343 1.2205

JOB |

Energies

Energy Value Units
SCF Done: -244.767981546 Eh
Zero-point correction 0.047603 Eh
Thermal correction to Energy 0.052086 Eh
Thermal correction to Enthalpy 0.053030 Eh
Thermal correction to Gibbs Free Energy 0.021065 Eh
Sum of electronic and zero-point Energies -244.720379 Eh
Sum of electronic and thermal Energies -244.715896 Eh
Sum of electronic and thermal Enthalpies -244.714952 Eh
Sum of electronic and thermal Free Energies -244.746916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1124 3.1512 0.0244 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3124 -17.7796 -24.3719 -1.2424 0.0254 0.0578

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