GENERAL INFO

Title: 000000829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -436.510558687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2346 -0.5893 -1.8611 2.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1646 -43.9310 -46.5726 1.4023 -0.5802 -2.1077

JOB |

Energies

Energy Value Units
SCF Done: -436.510572445 Eh
Zero-point correction 0.113079 Eh
Thermal correction to Energy 0.122175 Eh
Thermal correction to Enthalpy 0.123120 Eh
Thermal correction to Gibbs Free Energy 0.078134 Eh
Sum of electronic and zero-point Energies -436.397493 Eh
Sum of electronic and thermal Energies -436.388397 Eh
Sum of electronic and thermal Enthalpies -436.387453 Eh
Sum of electronic and thermal Free Energies -436.432439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1459 -0.4082 2.0081 2.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4132 -43.6503 -46.8384 -0.6879 0.2843 2.0484

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