GENERAL INFO

Title: 000146739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78465
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: -702.636259489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8079 0.0455 0.0102 1.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9791 -90.6225 -90.8059 -9.5146 0.0999 -0.5117

JOB |

Energies

Energy Value Units
SCF Done: -702.636258957 Eh
Zero-point correction 0.220889 Eh
Thermal correction to Energy 0.235926 Eh
Thermal correction to Enthalpy 0.236870 Eh
Thermal correction to Gibbs Free Energy 0.177049 Eh
Sum of electronic and zero-point Energies -702.415370 Eh
Sum of electronic and thermal Energies -702.400333 Eh
Sum of electronic and thermal Enthalpies -702.399389 Eh
Sum of electronic and thermal Free Energies -702.459210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8082 -0.0330 0.0000 1.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7878 -90.7732 -90.7831 -9.5114 -0.3662 0.5620

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