GENERAL INFO

Title: 000056735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 2
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: -702.622614715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0225 -3.6039 -0.8386 5.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2396 -87.1677 -89.4397 19.7412 4.4251 0.9269

JOB |

Energies

Energy Value Units
SCF Done: -702.622617585 Eh
Zero-point correction 0.222590 Eh
Thermal correction to Energy 0.236482 Eh
Thermal correction to Enthalpy 0.237426 Eh
Thermal correction to Gibbs Free Energy 0.181079 Eh
Sum of electronic and zero-point Energies -702.400028 Eh
Sum of electronic and thermal Energies -702.386136 Eh
Sum of electronic and thermal Enthalpies -702.385192 Eh
Sum of electronic and thermal Free Energies -702.441539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0352 3.6353 0.6126 5.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1479 -87.1378 -89.8828 20.1910 2.8900 -0.3508

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