GENERAL INFO

Title: 000077003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -835.445396780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7287 -2.4601 0.4567 5.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4974 -99.4146 -106.8034 9.7091 -0.7267 0.3833

JOB |

Energies

Energy Value Units
SCF Done: -835.445396997 Eh
Zero-point correction 0.206009 Eh
Thermal correction to Energy 0.220772 Eh
Thermal correction to Enthalpy 0.221716 Eh
Thermal correction to Gibbs Free Energy 0.161908 Eh
Sum of electronic and zero-point Energies -835.239388 Eh
Sum of electronic and thermal Energies -835.224625 Eh
Sum of electronic and thermal Enthalpies -835.223681 Eh
Sum of electronic and thermal Free Energies -835.283489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7091 -2.4871 -0.5093 5.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0408 -99.2707 -106.8213 -9.6240 -0.9143 -0.2383

Report data Creative Commons License
This HTML file Creative Commons License