GENERAL INFO

Title: 000202150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -646.464839522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9237 -0.9138 -0.5929 4.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7644 -61.8751 -74.4496 -1.1971 0.3019 -1.5117

JOB |

Energies

Energy Value Units
SCF Done: -646.464840730 Eh
Zero-point correction 0.193569 Eh
Thermal correction to Energy 0.206584 Eh
Thermal correction to Enthalpy 0.207528 Eh
Thermal correction to Gibbs Free Energy 0.153857 Eh
Sum of electronic and zero-point Energies -646.271271 Eh
Sum of electronic and thermal Energies -646.258257 Eh
Sum of electronic and thermal Enthalpies -646.257312 Eh
Sum of electronic and thermal Free Energies -646.310984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0404 0.5167 -0.4341 4.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6771 -61.8539 -74.5170 -1.3863 -0.1482 1.4496

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