GENERAL INFO

Title: 000000277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 1 O 2
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: -244.851577562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5641 0.0347 0.0015 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6424 -17.9583 -24.4280 6.2739 0.0017 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -244.851575702 Eh
Zero-point correction 0.049822 Eh
Thermal correction to Energy 0.053994 Eh
Thermal correction to Enthalpy 0.054938 Eh
Thermal correction to Gibbs Free Energy 0.023620 Eh
Sum of electronic and zero-point Energies -244.801754 Eh
Sum of electronic and thermal Energies -244.797582 Eh
Sum of electronic and thermal Enthalpies -244.796638 Eh
Sum of electronic and thermal Free Energies -244.827956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5853 -2.0156 0.0015 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0694 -27.7918 -24.4279 1.2192 0.0016 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License