GENERAL INFO

Title: 000019070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -359.165722999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6367 1.2384 0.6248 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2770 -38.9371 -35.9138 -1.6927 3.2171 -0.2602

JOB |

Energies

Energy Value Units
SCF Done: -359.165718005 Eh
Zero-point correction 0.080060 Eh
Thermal correction to Energy 0.086862 Eh
Thermal correction to Enthalpy 0.087806 Eh
Thermal correction to Gibbs Free Energy 0.048955 Eh
Sum of electronic and zero-point Energies -359.085658 Eh
Sum of electronic and thermal Energies -359.078856 Eh
Sum of electronic and thermal Enthalpies -359.077912 Eh
Sum of electronic and thermal Free Energies -359.116763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6657 -1.3513 -0.2459 1.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0580 -38.8466 -36.1254 0.4442 -3.3419 0.8085

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