GENERAL INFO

Title: 000099605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -608.403717993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0534 0.9548 -1.4944 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9218 -87.4571 -66.9659 -3.9429 0.6579 3.9503

JOB |

Energies

Energy Value Units
SCF Done: -608.403681739 Eh
Zero-point correction 0.192529 Eh
Thermal correction to Energy 0.205543 Eh
Thermal correction to Enthalpy 0.206487 Eh
Thermal correction to Gibbs Free Energy 0.153075 Eh
Sum of electronic and zero-point Energies -608.211153 Eh
Sum of electronic and thermal Energies -608.198139 Eh
Sum of electronic and thermal Enthalpies -608.197194 Eh
Sum of electronic and thermal Free Energies -608.250607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9043 1.1968 1.4162 2.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6633 -87.2485 -66.4019 6.5576 0.8930 -1.0815

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