GENERAL INFO

Title: 000011187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -435.342568184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6967 -2.7339 0.0023 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8383 -49.6282 -47.4318 14.9724 -0.0071 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -435.342572640 Eh
Zero-point correction 0.091892 Eh
Thermal correction to Energy 0.100024 Eh
Thermal correction to Enthalpy 0.100968 Eh
Thermal correction to Gibbs Free Energy 0.058488 Eh
Sum of electronic and zero-point Energies -435.250681 Eh
Sum of electronic and thermal Energies -435.242549 Eh
Sum of electronic and thermal Enthalpies -435.241605 Eh
Sum of electronic and thermal Free Energies -435.284084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8106 2.7023 0.0023 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6026 -50.9322 -47.4319 14.2640 0.0077 0.0085

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