GENERAL INFO

Title: 000150049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 3 O 5 P 1
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: -1460.07247639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3945 0.9357 -0.5835 1.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2545 -147.2319 -146.9452 -12.6184 2.8187 5.4592

JOB |

Energies

Energy Value Units
SCF Done: -1460.07236221 Eh
Zero-point correction 0.273199 Eh
Thermal correction to Energy 0.295528 Eh
Thermal correction to Enthalpy 0.296472 Eh
Thermal correction to Gibbs Free Energy 0.221761 Eh
Sum of electronic and zero-point Energies -1459.799163 Eh
Sum of electronic and thermal Energies -1459.776835 Eh
Sum of electronic and thermal Enthalpies -1459.775890 Eh
Sum of electronic and thermal Free Energies -1459.850602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0343 1.0542 -0.5087 1.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2856 -153.8084 -146.0467 -2.9473 -0.0867 5.5311

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