GENERAL INFO

Title: 000101217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -646.247031104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9961 -2.8940 -0.0151 4.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6542 -82.0846 -83.1561 -6.1528 -0.0218 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -646.247047109 Eh
Zero-point correction 0.185974 Eh
Thermal correction to Energy 0.197901 Eh
Thermal correction to Enthalpy 0.198845 Eh
Thermal correction to Gibbs Free Energy 0.148159 Eh
Sum of electronic and zero-point Energies -646.061074 Eh
Sum of electronic and thermal Energies -646.049146 Eh
Sum of electronic and thermal Enthalpies -646.048202 Eh
Sum of electronic and thermal Free Energies -646.098888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1253 2.7544 0.0011 4.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6069 -82.7800 -83.1558 6.0620 0.0047 -0.0114

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