GENERAL INFO

Title: 000028855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 5
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: -1061.74295405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9425 1.4625 1.6107 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6050 -128.3367 -129.9147 25.3083 3.2493 -1.9093

JOB |

Energies

Energy Value Units
SCF Done: -1061.74296246 Eh
Zero-point correction 0.221508 Eh
Thermal correction to Energy 0.240466 Eh
Thermal correction to Enthalpy 0.241410 Eh
Thermal correction to Gibbs Free Energy 0.170978 Eh
Sum of electronic and zero-point Energies -1061.521455 Eh
Sum of electronic and thermal Energies -1061.502496 Eh
Sum of electronic and thermal Enthalpies -1061.501552 Eh
Sum of electronic and thermal Free Energies -1061.571985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0548 1.6989 -0.7083 6.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7518 -127.4224 -128.7136 -24.6610 -6.6712 1.2937

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