GENERAL INFO

Title: 000148075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 3 O 3
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: -965.701253222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7619 -5.3885 -0.4216 5.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8414 -126.3057 -120.4404 -12.4759 -1.4394 0.8184

JOB |

Energies

Energy Value Units
SCF Done: -965.701244649 Eh
Zero-point correction 0.212738 Eh
Thermal correction to Energy 0.228616 Eh
Thermal correction to Enthalpy 0.229561 Eh
Thermal correction to Gibbs Free Energy 0.169320 Eh
Sum of electronic and zero-point Energies -965.488507 Eh
Sum of electronic and thermal Energies -965.472628 Eh
Sum of electronic and thermal Enthalpies -965.471684 Eh
Sum of electronic and thermal Free Energies -965.531925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7542 -5.4074 0.0093 5.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1812 -126.0262 -120.6037 -12.1188 0.0557 0.0391

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