GENERAL INFO

Title: 000160210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 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: -453.696937033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 2.8947 -1.6305 3.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2422 -49.2202 -43.5032 2.3455 1.9791 -1.8414

JOB |

Energies

Energy Value Units
SCF Done: -453.696943678 Eh
Zero-point correction 0.124717 Eh
Thermal correction to Energy 0.134208 Eh
Thermal correction to Enthalpy 0.135152 Eh
Thermal correction to Gibbs Free Energy 0.090151 Eh
Sum of electronic and zero-point Energies -453.572226 Eh
Sum of electronic and thermal Energies -453.562736 Eh
Sum of electronic and thermal Enthalpies -453.561791 Eh
Sum of electronic and thermal Free Energies -453.606792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8587 3.2402 -0.6739 3.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6211 -47.0031 -45.7085 1.4108 3.5370 -3.0338

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