GENERAL INFO

Title: 000077323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 1 O 5 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: -1595.34774355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5501 -3.1040 -2.8481 6.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6291 -130.1235 -130.9505 2.8158 10.0818 -0.9601

JOB |

Energies

Energy Value Units
SCF Done: -1595.34772932 Eh
Zero-point correction 0.219507 Eh
Thermal correction to Energy 0.240065 Eh
Thermal correction to Enthalpy 0.241009 Eh
Thermal correction to Gibbs Free Energy 0.167073 Eh
Sum of electronic and zero-point Energies -1595.128223 Eh
Sum of electronic and thermal Energies -1595.107664 Eh
Sum of electronic and thermal Enthalpies -1595.106720 Eh
Sum of electronic and thermal Free Energies -1595.180656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5908 3.4424 2.3495 6.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0559 -130.0256 -130.2198 -1.6200 -8.6400 -0.7545

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