GENERAL INFO

Title: 000101389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 3 O 9 P 1 S 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: -2271.43736094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0453 -0.0875 -1.5678 1.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6245 -261.4006 -199.9911 -0.8081 1.2035 0.2452

JOB |

Energies

Energy Value Units
SCF Done: -2271.43727669 Eh
Zero-point correction 0.284528 Eh
Thermal correction to Energy 0.313746 Eh
Thermal correction to Enthalpy 0.314690 Eh
Thermal correction to Gibbs Free Energy 0.215715 Eh
Sum of electronic and zero-point Energies -2271.152749 Eh
Sum of electronic and thermal Energies -2271.123531 Eh
Sum of electronic and thermal Enthalpies -2271.122587 Eh
Sum of electronic and thermal Free Energies -2271.221561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0721 -0.0441 -1.5683 1.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3382 -260.7139 -199.6551 0.1402 0.2131 -0.0521

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