GENERAL INFO

Title: 000062317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 N 1 O 1
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: -168.338923479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8127 1.1110 1.6531 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5129 -16.5494 -15.7050 -2.0298 -3.0204 1.0349

JOB |

Energies

Energy Value Units
SCF Done: -168.338922834 Eh
Zero-point correction 0.018735 Eh
Thermal correction to Energy 0.022468 Eh
Thermal correction to Enthalpy 0.023413 Eh
Thermal correction to Gibbs Free Energy -0.004804 Eh
Sum of electronic and zero-point Energies -168.320188 Eh
Sum of electronic and thermal Energies -168.316454 Eh
Sum of electronic and thermal Enthalpies -168.315510 Eh
Sum of electronic and thermal Free Energies -168.343727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9027 1.8582 0.0000 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3224 -15.4721 -17.2449 3.3264 0.0000 0.0000

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