GENERAL INFO

Title: 000170616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 4
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: -872.606090808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7557 0.1367 0.1056 3.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5763 -100.3053 -97.1835 2.6244 2.4657 6.6720

JOB |

Energies

Energy Value Units
SCF Done: -872.606117349 Eh
Zero-point correction 0.203808 Eh
Thermal correction to Energy 0.219410 Eh
Thermal correction to Enthalpy 0.220354 Eh
Thermal correction to Gibbs Free Energy 0.158247 Eh
Sum of electronic and zero-point Energies -872.402310 Eh
Sum of electronic and thermal Energies -872.386707 Eh
Sum of electronic and thermal Enthalpies -872.385763 Eh
Sum of electronic and thermal Free Energies -872.447871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7522 -0.1505 0.1871 3.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4254 -98.6185 -98.5305 2.8857 1.8656 6.9301

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