GENERAL INFO

Title: 000088741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 4 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: -1522.51896796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4786 1.6688 2.1099 7.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6772 -114.7695 -124.3386 -4.2478 5.3485 -2.6961

JOB |

Energies

Energy Value Units
SCF Done: -1522.51875336 Eh
Zero-point correction 0.259258 Eh
Thermal correction to Energy 0.279732 Eh
Thermal correction to Enthalpy 0.280677 Eh
Thermal correction to Gibbs Free Energy 0.207501 Eh
Sum of electronic and zero-point Energies -1522.259495 Eh
Sum of electronic and thermal Energies -1522.239021 Eh
Sum of electronic and thermal Enthalpies -1522.238077 Eh
Sum of electronic and thermal Free Energies -1522.311253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5871 -0.0452 -2.4113 7.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5016 -113.6797 -124.0293 -3.5088 -3.1416 -2.2455

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