GENERAL INFO

Title: 000075367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 O 3
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: -397.310837831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6872 -0.2044 2.2096 3.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8709 -39.5760 -45.8255 0.7707 7.4106 0.2796

JOB |

Energies

Energy Value Units
SCF Done: -397.310840167 Eh
Zero-point correction 0.087219 Eh
Thermal correction to Energy 0.094337 Eh
Thermal correction to Enthalpy 0.095281 Eh
Thermal correction to Gibbs Free Energy 0.054729 Eh
Sum of electronic and zero-point Energies -397.223621 Eh
Sum of electronic and thermal Energies -397.216503 Eh
Sum of electronic and thermal Enthalpies -397.215559 Eh
Sum of electronic and thermal Free Energies -397.256111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0967 1.5527 0.3785 3.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5787 -42.3388 -39.9496 8.0813 1.1336 -1.3566

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