GENERAL INFO

Title: 000116937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 3 O 6 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: -1817.71762021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5989 0.7499 -4.1471 4.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2351 -150.2438 -128.8978 6.5453 -15.4426 9.4202

JOB |

Energies

Energy Value Units
SCF Done: -1817.71757184 Eh
Zero-point correction 0.234190 Eh
Thermal correction to Energy 0.256464 Eh
Thermal correction to Enthalpy 0.257408 Eh
Thermal correction to Gibbs Free Energy 0.181280 Eh
Sum of electronic and zero-point Energies -1817.483382 Eh
Sum of electronic and thermal Energies -1817.461108 Eh
Sum of electronic and thermal Enthalpies -1817.460164 Eh
Sum of electronic and thermal Free Energies -1817.536292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8069 -4.4505 1.2029 4.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5835 -120.4078 -153.0583 9.3569 -9.2413 5.3064

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