GENERAL INFO

Title: 000001002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -606.984928613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5781 -1.7176 -0.4137 3.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1263 -78.9428 -73.7381 4.9712 -5.9235 6.5364

JOB |

Energies

Energy Value Units
SCF Done: -606.984959565 Eh
Zero-point correction 0.158253 Eh
Thermal correction to Energy 0.168701 Eh
Thermal correction to Enthalpy 0.169645 Eh
Thermal correction to Gibbs Free Energy 0.120756 Eh
Sum of electronic and zero-point Energies -606.826707 Eh
Sum of electronic and thermal Energies -606.816259 Eh
Sum of electronic and thermal Enthalpies -606.815315 Eh
Sum of electronic and thermal Free Energies -606.864203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6213 -0.6895 1.5564 3.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8536 -81.6491 -70.9595 -7.7444 0.8038 4.6344

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